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

C32H31ClFN7O4 — CID 165032498

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

(9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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 165032498) has the molecular formula C32H31ClFN7O4 and a molecular weight of 632.10 g/mol. Its IUPAC name is (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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: 165032498
• Molecular Formula: C32H31ClFN7O4
• Molecular Weight: 632.10 g/mol
• Exact Mass: 631.21
• IUPAC Name: (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CCOc1cn(-c2ccc(Cl)cc2-c2ccc([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C(C)F)c4-c4ccnc3c4)c(=O)o2)nn1
• InChI: InChI=1S/C32H31ClFN7O4/c1-4-44-29-17-40(39-38-29)27-10-8-21(33)15-24(27)28-11-9-23(32(43)45-28)22-7-5-6-18(2)31(42)37-26-16-36-41(19(3)34)30(26)20-12-13-35-25(22)14-20/h8-19,22H,4-7H2,1-3H3,(H,37,42)/t18-,19?,22-/m1/s1
• InChIKey: SBCKBBJXZQAHBE-LROQTYINSA-N
• XLogP: 6.58
• TPSA: 129.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.10
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 165032498) is (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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(C)F)c4-c4ccnc3c4)c(=O)o2)nn1.

What is the InChIKey of (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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 SBCKBBJXZQAHBE-LROQTYINSA-N. The full InChI is InChI=1S/C32H31ClFN7O4/c1-4-44-29-17-40(39-38-29)27-10-8-21(33)15-24(27)28-11-9-23(32(43)45-28)22-7-5-6-18(2)31(42)37-26-16-36-41(19(3)34)30(26)20-12-13-35-25(22)14-20/h8-19,22H,4-7H2,1-3H3,(H,37,42)/t18-,19?,22-/m1/s1.

What are the key properties of (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

(9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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 632.10 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13R)-13-[6-[5-chloro-2-(4-ethoxytriazol-1-yl)phenyl]-2-oxopyran-3-yl]-3-(1-fluoroethyl)-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 165032498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).