(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C33H31Cl2FN8O3 — CID 167169980

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

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167169980) has the molecular formula C33H31Cl2FN8O3 and a molecular weight of 677.57 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 167169980
• Molecular Formula: C33H31Cl2FN8O3
• Molecular Weight: 677.57 g/mol
• Exact Mass: 676.19
• IUPAC Name: (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: C[C@@H]1CCC[C@H](n2cc(F)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C2CCOCC2)NC1=O
• InChI: InChI=1S/C33H31Cl2FN8O3/c1-19-3-2-4-29(26-13-20(7-10-37-26)32-27(39-33(19)46)16-38-44(32)22-8-11-47-12-9-22)42-17-25(36)23(15-31(42)45)24-14-21(34)5-6-28(24)43-18-30(35)40-41-43/h5-7,10,13-19,22,29H,2-4,8-9,11-12H2,1H3,(H,39,46)/t19-,29+/m1/s1
• InChIKey: YJTMXMYWYMKDSA-XBBWARJSSA-N
• XLogP: 6.50
• TPSA: 121.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167169980) is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cc(F)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C2CCOCC2)NC1=O.

What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is YJTMXMYWYMKDSA-XBBWARJSSA-N. The full InChI is InChI=1S/C33H31Cl2FN8O3/c1-19-3-2-4-29(26-13-20(7-10-37-26)32-27(39-33(19)46)16-38-44(32)22-8-11-47-12-9-22)42-17-25(36)23(15-31(42)45)24-14-21(34)5-6-28(24)43-18-30(35)40-41-43/h5-7,10,13-19,22,29H,2-4,8-9,11-12H2,1H3,(H,39,46)/t19-,29+/m1/s1.

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

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-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 677.57 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-9-methyl-3-(oxan-4-yl)-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 167169980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).