(9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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

C29H23Cl2F2N7O3 — CID 155220419

About (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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-chlorotriazol-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 155220419) has the molecular formula C29H23Cl2F2N7O3 and a molecular weight of 626.45 g/mol. Its IUPAC name is (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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-chlorotriazol-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: 155220419
• Molecular Formula: C29H23Cl2F2N7O3
• Molecular Weight: 626.45 g/mol
• Exact Mass: 625.12
• IUPAC Name: (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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
• SMILES: C[C@@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
• InChI: InChI=1S/C29H23Cl2F2N7O3/c1-15-3-2-4-18(21-11-16(9-10-34-21)26-22(36-27(15)41)13-35-40(26)29(32)33)19-6-8-24(43-28(19)42)20-12-17(30)5-7-23(20)39-14-25(31)37-38-39/h5-15,18,29H,2-4H2,1H3,(H,36,41)/t15-,18+/m1/s1
• InChIKey: LLVJEQBZZBFLDO-QAPCUYQASA-N
• XLogP: 6.74
• TPSA: 120.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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-chlorotriazol-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 155220419) is (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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-chlorotriazol-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-chlorotriazol-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 C[C@@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.

What is the InChIKey of (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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 LLVJEQBZZBFLDO-QAPCUYQASA-N. The full InChI is InChI=1S/C29H23Cl2F2N7O3/c1-15-3-2-4-18(21-11-16(9-10-34-21)26-22(36-27(15)41)13-35-40(26)29(32)33)19-6-8-24(43-28(19)42)20-12-17(30)5-7-23(20)39-14-25(31)37-38-39/h5-15,18,29H,2-4H2,1H3,(H,36,41)/t15-,18+/m1/s1.

What are the key properties of (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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-chlorotriazol-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 626.45 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-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 155220419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).