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

C32H28ClF2N7O3 — CID 155220388

IUPAC(9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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
SMILESC[C@@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(C4CC4)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C32H28ClF2N7O3/c1-17-3-2-4-21(24-13-19(11-12-36-24)29-25(38-30(17)43)15-37-42(29)32(34)35)22-8-10-28(45-31(22)44)23-14-20(33)7-9-27(23)41-16-26(39-40-41)18-5-6-18/h7-18,21,32H,2-6H2,1H3,(H,38,43)/t17-,21+/m1/s1
InChIKeyURHOEEDKAYQWRZ-UTKZUKDTSA-N
MW632.07 g/mol
LogP6.96
Rot. Bonds5

About (9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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-cyclopropyltriazol-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 155220388) has the molecular formula C32H28ClF2N7O3 and a molecular weight of 632.07 g/mol. Its IUPAC name is (9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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-cyclopropyltriazol-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 CID155220388
Molecular FormulaC32H28ClF2N7O3
Molecular Weight632.07 g/mol
Exact Mass631.19
IUPAC Name(9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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
SMILESC[C@@H]1CCC[C@@H](c2ccc(-c3cc(Cl)ccc3-n3cc(C4CC4)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C32H28ClF2N7O3/c1-17-3-2-4-21(24-13-19(11-12-36-24)29-25(38-30(17)43)15-37-42(29)32(34)35)22-8-10-28(45-31(22)44)23-14-20(33)7-9-27(23)41-16-26(39-40-41)18-5-6-18/h7-18,21,32H,2-6H2,1H3,(H,38,43)/t17-,21+/m1/s1
InChIKeyURHOEEDKAYQWRZ-UTKZUKDTSA-N
XLogP6.96
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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-cyclopropyltriazol-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 155220388) is (9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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-cyclopropyltriazol-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-cyclopropyltriazol-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(C4CC4)nn3)oc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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 URHOEEDKAYQWRZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C32H28ClF2N7O3/c1-17-3-2-4-21(24-13-19(11-12-36-24)29-25(38-30(17)43)15-37-42(29)32(34)35)22-8-10-28(45-31(22)44)23-14-20(33)7-9-27(23)41-16-26(39-40-41)18-5-6-18/h7-18,21,32H,2-6H2,1H3,(H,38,43)/t17-,21+/m1/s1.
What are the key properties of (9R,13S)-13-[6-[5-chloro-2-(4-cyclopropyltriazol-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-cyclopropyltriazol-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 632.07 g/mol, XLogP of 6.96, 5 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-cyclopropyltriazol-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 155220388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).