(9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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

C30H26Cl2F2N8O2 — CID 155220413

IUPAC(9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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
SMILESC[C@@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)n(C)c2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H26Cl2F2N8O2/c1-16-4-3-5-19(22-12-17(10-11-35-22)27-23(37-28(16)43)14-36-42(27)30(33)34)20-7-9-24(40(2)29(20)44)21-13-18(31)6-8-25(21)41-15-26(32)38-39-41/h6-16,19,30H,3-5H2,1-2H3,(H,37,43)/t16-,19+/m1/s1
InChIKeyHUMXPDHGTYYKDX-APWZRJJASA-N
MW639.49 g/mol
LogP6.48
Rot. Bonds4

About (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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]-1-methyl-2-oxo-3-pyridinyl]-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 155220413) has the molecular formula C30H26Cl2F2N8O2 and a molecular weight of 639.49 g/mol. Its IUPAC name is (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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]-1-methyl-2-oxo-3-pyridinyl]-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 CID155220413
Molecular FormulaC30H26Cl2F2N8O2
Molecular Weight639.49 g/mol
Exact Mass638.15
IUPAC Name(9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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
SMILESC[C@@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)n(C)c2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H26Cl2F2N8O2/c1-16-4-3-5-19(22-12-17(10-11-35-22)27-23(37-28(16)43)14-36-42(27)30(33)34)20-7-9-24(40(2)29(20)44)21-13-18(31)6-8-25(21)41-15-26(32)38-39-41/h6-16,19,30H,3-5H2,1-2H3,(H,37,43)/t16-,19+/m1/s1
InChIKeyHUMXPDHGTYYKDX-APWZRJJASA-N
XLogP6.48
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.49
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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]-1-methyl-2-oxo-3-pyridinyl]-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 155220413) is (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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]-1-methyl-2-oxo-3-pyridinyl]-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]-1-methyl-2-oxo-3-pyridinyl]-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)n(C)c2=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]-1-methyl-2-oxo-3-pyridinyl]-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 HUMXPDHGTYYKDX-APWZRJJASA-N. The full InChI is InChI=1S/C30H26Cl2F2N8O2/c1-16-4-3-5-19(22-12-17(10-11-35-22)27-23(37-28(16)43)14-36-42(27)30(33)34)20-7-9-24(40(2)29(20)44)21-13-18(31)6-8-25(21)41-15-26(32)38-39-41/h6-16,19,30H,3-5H2,1-2H3,(H,37,43)/t16-,19+/m1/s1.
What are the key properties of (9R,13S)-13-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-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]-1-methyl-2-oxo-3-pyridinyl]-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 639.49 g/mol, XLogP of 6.48, 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]-1-methyl-2-oxo-3-pyridinyl]-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 155220413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).