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

C22H20ClF3N4O3 — CID 176974731

IUPAC3-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
SMILESCOc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C22H20ClF3N4O3/c1-9-8-33-21-16-19(28-22(32-2)29-20(16)30(9)7-14(24)25)17(26)18(27-21)12-5-11(31)6-13(23)15(12)10-3-4-10/h5-6,9-10,14,31H,3-4,7-8H2,1-2H3/t9-/m0/s1
InChIKeyHARHEHZBNVTNIQ-VIFPVBQESA-N
MW480.87 g/mol
LogP4.93
Rot. Bonds5

About 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

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 (PubChem CID 176974731) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID176974731
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name3-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
SMILESCOc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OC[C@H](C)N2CC(F)F
InChIInChI=1S/C22H20ClF3N4O3/c1-9-8-33-21-16-19(28-22(32-2)29-20(16)30(9)7-14(24)25)17(26)18(27-21)12-5-11(31)6-13(23)15(12)10-3-4-10/h5-6,9-10,14,31H,3-4,7-8H2,1-2H3/t9-/m0/s1
InChIKeyHARHEHZBNVTNIQ-VIFPVBQESA-N
XLogP4.93
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176974250
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
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
1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176754052
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
7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-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-pentaene
CID 176974249
5-chloro-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
CID 169256011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OC[C@H](C)N2CC(F)F.
What is the InChIKey of 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?
The InChIKey is HARHEHZBNVTNIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-9-8-33-21-16-19(28-22(32-2)29-20(16)30(9)7-14(24)25)17(26)18(27-21)12-5-11(31)6-13(23)15(12)10-3-4-10/h5-6,9-10,14,31H,3-4,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176974731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).