(9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C31H28ClF2N7O4 — CID 155220431

IUPAC(9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCCOc1cn(-c2ccc(Cl)cc2-c2ccc([C@@H]3CCC[C@@H](C)C(=O)Nc4cnn(C(F)F)c4-c4ccnc3c4)c(=O)o2)nn1
InChIInChI=1S/C31H28ClF2N7O4/c1-3-44-27-16-40(39-38-27)25-9-7-19(32)14-22(25)26-10-8-21(30(43)45-26)20-6-4-5-17(2)29(42)37-24-15-36-41(31(33)34)28(24)18-11-12-35-23(20)13-18/h7-17,20,31H,3-6H2,1-2H3,(H,37,42)/t17-,20+/m1/s1
InChIKeyQRIZFSROSYXFBM-XLIONFOSSA-N
MW636.06 g/mol
LogP6.48
Rot. Bonds6

About (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 155220431) has the molecular formula C31H28ClF2N7O4 and a molecular weight of 636.06 g/mol. Its IUPAC name is (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID155220431
Molecular FormulaC31H28ClF2N7O4
Molecular Weight636.06 g/mol
Exact Mass635.19
IUPAC Name(9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCCOc1cn(-c2ccc(Cl)cc2-c2ccc([C@@H]3CCC[C@@H](C)C(=O)Nc4cnn(C(F)F)c4-c4ccnc3c4)c(=O)o2)nn1
InChIInChI=1S/C31H28ClF2N7O4/c1-3-44-27-16-40(39-38-27)25-9-7-19(32)14-22(25)26-10-8-21(30(43)45-26)20-6-4-5-17(2)29(42)37-24-15-36-41(31(33)34)28(24)18-11-12-35-23(20)13-18/h7-17,20,31H,3-6H2,1-2H3,(H,37,42)/t17-,20+/m1/s1
InChIKeyQRIZFSROSYXFBM-XLIONFOSSA-N
XLogP6.48
TPSA129.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 155220431) is (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CCOc1cn(-c2ccc(Cl)cc2-c2ccc([C@@H]3CCC[C@@H](C)C(=O)Nc4cnn(C(F)F)c4-c4ccnc3c4)c(=O)o2)nn1.
What is the InChIKey of (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is QRIZFSROSYXFBM-XLIONFOSSA-N. The full InChI is InChI=1S/C31H28ClF2N7O4/c1-3-44-27-16-40(39-38-27)25-9-7-19(32)14-22(25)26-10-8-21(30(43)45-26)20-6-4-5-17(2)29(42)37-24-15-36-41(31(33)34)28(24)18-11-12-35-23(20)13-18/h7-17,20,31H,3-6H2,1-2H3,(H,37,42)/t17-,20+/m1/s1.
What are the key properties of (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 636.06 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 155220431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).