[(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone

C120H124F4N8O16 — CID 159410819

IUPAC[(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone
SMILESCC(=O)OC[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)OC[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.Cc1cc2nc(C(C)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](CO)OC(C)(C)C
InChIInChI=1S/C31H32F2N2O4.C31H32N2O5.C29H30F2N2O3.C29H30N2O4/c1-17-15-22-20(8-10-25(35-22)31(6,32)33)28(26(17)24(16-38-18(2)36)39-30(3,4)5)21-7-9-23-27-19(12-14-37-23)11-13-34-29(21)27;1-17-15-24-21(7-9-23(33-24)18(2)34)29(27(17)26(16-37-19(3)35)38-31(4,5)6)22-8-10-25-28-20(12-14-36-25)11-13-32-30(22)28;1-16-14-20-18(7-9-23(33-20)29(5,30)31)26(24(16)22(15-34)36-28(2,3)4)19-6-8-21-25-17(11-13-35-21)10-12-32-27(19)25;1-16-14-22-19(6-8-21(31-22)17(2)33)27(25(16)24(15-32)35-29(3,4)5)20-7-9-23-26-18(11-13-34-23)10-12-30-28(20)26/h7-11,13,15,24H,12,14,16H2,1-6H3;7-11,13,15,26H,12,14,16H2,1-6H3;6-10,12,14,22,34H,11,13,15H2,1-5H3;6-10,12,14,24,32H,11,13,15H2,1-5H3/t24-;26-;22-;24-/m1111/s1
InChIKeyLOOBGVMCAQARTE-APPIKDPZSA-N
MW2010.34 g/mol
LogP25.94
Rot. Bonds22

About [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone

[(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone (PubChem CID 159410819) has the molecular formula C120H124F4N8O16 and a molecular weight of 2010.34 g/mol. Its IUPAC name is [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name[(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone
PubChem CID159410819
Molecular FormulaC120H124F4N8O16
Molecular Weight2010.34 g/mol
Exact Mass2008.91
IUPAC Name[(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone
SMILESCC(=O)OC[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)OC[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.Cc1cc2nc(C(C)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](CO)OC(C)(C)C
InChIInChI=1S/C31H32F2N2O4.C31H32N2O5.C29H30F2N2O3.C29H30N2O4/c1-17-15-22-20(8-10-25(35-22)31(6,32)33)28(26(17)24(16-38-18(2)36)39-30(3,4)5)21-7-9-23-27-19(12-14-37-23)11-13-34-29(21)27;1-17-15-24-21(7-9-23(33-24)18(2)34)29(27(17)26(16-37-19(3)35)38-31(4,5)6)22-8-10-25-28-20(12-14-36-25)11-13-32-30(22)28;1-16-14-20-18(7-9-23(33-20)29(5,30)31)26(24(16)22(15-34)36-28(2,3)4)19-6-8-21-25-17(11-13-35-21)10-12-32-27(19)25;1-16-14-22-19(6-8-21(31-22)17(2)33)27(25(16)24(15-32)35-29(3,4)5)20-7-9-23-26-18(11-13-34-23)10-12-30-28(20)26/h7-11,13,15,24H,12,14,16H2,1-6H3;7-11,13,15,26H,12,14,16H2,1-6H3;6-10,12,14,22,34H,11,13,15H2,1-5H3;6-10,12,14,24,32H,11,13,15H2,1-5H3/t24-;26-;22-;24-/m1111/s1
InChIKeyLOOBGVMCAQARTE-APPIKDPZSA-N
XLogP25.94
TPSA304.16 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.34
LogP ≤ 525.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626144
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626266
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626267
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626329
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626330
(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626466
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[5-(trifluoromethyl)pyridin-3-yl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626530
(2S)-2-[1-[[3-(difluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626599
(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626741
(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626742
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86574897
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86574977

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone?
The IUPAC name of [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone (CID 159410819) is [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone.
What is the SMILES notation for [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone?
The canonical SMILES for [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone is CC(=O)OC[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)OC[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)c1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@@H](CO)OC(C)(C)C)c(C)cc2n1.Cc1cc2nc(C(C)(F)F)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](CO)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone?
The InChIKey is LOOBGVMCAQARTE-APPIKDPZSA-N. The full InChI is InChI=1S/C31H32F2N2O4.C31H32N2O5.C29H30F2N2O3.C29H30N2O4/c1-17-15-22-20(8-10-25(35-22)31(6,32)33)28(26(17)24(16-38-18(2)36)39-30(3,4)5)21-7-9-23-27-19(12-14-37-23)11-13-34-29(21)27;1-17-15-24-21(7-9-23(33-24)18(2)34)29(27(17)26(16-37-19(3)35)38-31(4,5)6)22-8-10-25-28-20(12-14-36-25)11-13-32-30(22)28;1-16-14-20-18(7-9-23(33-20)29(5,30)31)26(24(16)22(15-34)36-28(2,3)4)19-6-8-21-25-17(11-13-35-21)10-12-32-27(19)25;1-16-14-22-19(6-8-21(31-22)17(2)33)27(25(16)24(15-32)35-29(3,4)5)20-7-9-23-26-18(11-13-34-23)10-12-30-28(20)26/h7-11,13,15,24H,12,14,16H2,1-6H3;7-11,13,15,26H,12,14,16H2,1-6H3;6-10,12,14,22,34H,11,13,15H2,1-5H3;6-10,12,14,24,32H,11,13,15H2,1-5H3/t24-;26-;22-;24-/m1111/s1.
What are the key properties of [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone?
[(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone has a molecular weight of 2010.34 g/mol, XLogP of 25.94, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-acetyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[2-(1,1-difluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] acetate;1-[6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]ethanone is sourced from PubChem (CID 159410819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).