5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol

C26H22F4N4O3 — CID 176974420

IUPAC5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol
SMILESCOc1nc2c3c(nc(-c4cc(O)cc5ccc(F)c(C6CC6)c45)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C26H22F4N4O3/c1-11-10-37-25-20-23(32-26(36-2)33-24(20)34(11)9-17(28)29)21(30)22(31-25)15-8-14(35)7-13-5-6-16(27)19(18(13)15)12-3-4-12/h5-8,11-12,17,35H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMDWQJOPFRFLERD-NSHDSACASA-N
MW514.48 g/mol
LogP5.57
Rot. Bonds5

About 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol

5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 176974420) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol
PubChem CID176974420
Molecular FormulaC26H22F4N4O3
Molecular Weight514.48 g/mol
Exact Mass514.16
IUPAC Name5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol
SMILESCOc1nc2c3c(nc(-c4cc(O)cc5ccc(F)c(C6CC6)c45)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C26H22F4N4O3/c1-11-10-37-25-20-23(32-26(36-2)33-24(20)34(11)9-17(28)29)21(30)22(31-25)15-8-14(35)7-13-5-6-16(27)19(18(13)15)12-3-4-12/h5-8,11-12,17,35H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMDWQJOPFRFLERD-NSHDSACASA-N
XLogP5.57
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

3-chloro-4-cyclopropyl-5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol
CID 176974731
(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176974509
3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol
CID 176974744
5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol
CID 176974655
5-chloro-6-fluoro-4-(6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)naphthalen-2-ol;ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176974261
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170957051
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
3-chloro-4-cyclopropyl-5-[6-fluoro-13-(2-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]phenol;1,2-diethyl-4-fluoropyrrolidine
CID 176974268
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
5-(cyclopropylmethyl)-6-fluoro-4-[(7S)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol;ethane
CID 169254845
2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide
CID 176974867
3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
CID 176974307

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol?
The IUPAC name of 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol (CID 176974420) is 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol?
The canonical SMILES for 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol is COc1nc2c3c(nc(-c4cc(O)cc5ccc(F)c(C6CC6)c45)c(F)c3n1)OC[C@H](C)N2CC(F)F.
What is the InChIKey of 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol?
The InChIKey is MDWQJOPFRFLERD-NSHDSACASA-N. The full InChI is InChI=1S/C26H22F4N4O3/c1-11-10-37-25-20-23(32-26(36-2)33-24(20)34(11)9-17(28)29)21(30)22(31-25)15-8-14(35)7-13-5-6-16(27)19(18(13)15)12-3-4-12/h5-8,11-12,17,35H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol?
5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 514.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176974420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).