4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile

C28H27ClF2N6O2 — CID 118286070

About 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile

4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 118286070) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 118286070
• Molecular Formula: C28H27ClF2N6O2
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: C[C@@H]1CCC[C@H](N2CCC(C3C=C(Cl)C=CC3C#N)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
• InChI: InChI=1S/C28H27ClF2N6O2/c1-16-3-2-4-24(36-10-8-17(12-25(36)38)21-13-20(29)6-5-19(21)14-32)22-11-18(7-9-33-22)26-23(35-27(16)39)15-34-37(26)28(30)31/h5-7,9,11-13,15-16,19,21,24,28H,2-4,8,10H2,1H3,(H,35,39)/t16-,19?,21?,24+/m1/s1
• InChIKey: WKPKXFXMQIOOFF-HOJRCBHJSA-N
• XLogP: 5.75
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 118286070) is 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile is C[C@@H]1CCC[C@H](N2CCC(C3C=C(Cl)C=CC3C#N)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.

What is the InChIKey of 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is WKPKXFXMQIOOFF-HOJRCBHJSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-16-3-2-4-24(36-10-8-17(12-25(36)38)21-13-20(29)6-5-19(21)14-32)22-11-18(7-9-33-22)26-23(35-27(16)39)15-34-37(26)28(30)31/h5-7,9,11-13,15-16,19,21,24,28H,2-4,8,10H2,1H3,(H,35,39)/t16-,19?,21?,24+/m1/s1.

What are the key properties of 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?

4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 553.01 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[1-[(9R,13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxo-2,3-dihydropyridin-4-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 118286070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).