ethyl (2S)-2-[2-(difluoromethyl)-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]acetate

C30H30F2N2O4 — CID 68606432

IUPACethyl (2S)-2-[2-(difluoromethyl)-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]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H30F2N2O4/c1-6-36-29(35)27(38-30(3,4)5)23-16(2)15-21-18(7-9-20(34-21)28(31)32)25(23)19-8-10-22-24-17(12-14-37-22)11-13-33-26(19)24/h7-11,13,15,27-28H,6,12,14H2,1-5H3/t27-/m0/s1
InChIKeyHUVPUPWZFSOGAN-MHZLTWQESA-N
MW520.58 g/mol
LogP7.05
Rot. Bonds6

About ethyl (2S)-2-[2-(difluoromethyl)-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]acetate

ethyl (2S)-2-[2-(difluoromethyl)-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]acetate (PubChem CID 68606432) has the molecular formula C30H30F2N2O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(difluoromethyl)-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]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(difluoromethyl)-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]acetate
PubChem CID68606432
Molecular FormulaC30H30F2N2O4
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Nameethyl (2S)-2-[2-(difluoromethyl)-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]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C30H30F2N2O4/c1-6-36-29(35)27(38-30(3,4)5)23-16(2)15-21-18(7-9-20(34-21)28(31)32)25(23)19-8-10-22-24-17(12-14-37-22)11-13-33-26(19)24/h7-11,13,15,27-28H,6,12,14H2,1-5H3/t27-/m0/s1
InChIKeyHUVPUPWZFSOGAN-MHZLTWQESA-N
XLogP7.05
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[2-(difluoromethyl)-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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(difluoromethyl)-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]acetate?
The IUPAC name of ethyl (2S)-2-[2-(difluoromethyl)-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]acetate (CID 68606432) is ethyl (2S)-2-[2-(difluoromethyl)-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]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-(difluoromethyl)-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]acetate?
The canonical SMILES for ethyl (2S)-2-[2-(difluoromethyl)-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]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(F)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of ethyl (2S)-2-[2-(difluoromethyl)-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]acetate?
The InChIKey is HUVPUPWZFSOGAN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30F2N2O4/c1-6-36-29(35)27(38-30(3,4)5)23-16(2)15-21-18(7-9-20(34-21)28(31)32)25(23)19-8-10-22-24-17(12-14-37-22)11-13-33-26(19)24/h7-11,13,15,27-28H,6,12,14H2,1-5H3/t27-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(difluoromethyl)-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]acetate?
ethyl (2S)-2-[2-(difluoromethyl)-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]acetate has a molecular weight of 520.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(difluoromethyl)-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]acetate is sourced from PubChem (CID 68606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).