4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile

C30H24ClF3N4O2 — CID 90060555

About 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile

4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile (PubChem CID 90060555) has the molecular formula C30H24ClF3N4O2 and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile
• PubChem CID: 90060555
• Molecular Formula: C30H24ClF3N4O2
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.15
• IUPAC Name: 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile
• SMILES: C[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(F)cc(F)cc2NC1=O
• InChI: InChI=1S/C30H24ClF3N4O2/c1-16-3-2-4-25(38-10-8-18(12-26(38)39)27-19(15-35)5-6-21(31)29(27)34)23-11-17(7-9-36-23)28-22(33)13-20(32)14-24(28)37-30(16)40/h5-7,9,11-14,16,25H,2-4,8,10H2,1H3,(H,37,40)/t16-,25+/m1/s1
• InChIKey: UUUYIBUJURRXLR-CPJLOUKISA-N
• XLogP: 6.81
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile (CID 90060555) is 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile is C[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(F)cc(F)cc2NC1=O.

What is the InChIKey of 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile?

The InChIKey is UUUYIBUJURRXLR-CPJLOUKISA-N. The full InChI is InChI=1S/C30H24ClF3N4O2/c1-16-3-2-4-25(38-10-8-18(12-26(38)39)27-19(15-35)5-6-21(31)29(27)34)23-11-17(7-9-36-23)28-22(33)13-20(32)14-24(28)37-30(16)40/h5-7,9,11-14,16,25H,2-4,8,10H2,1H3,(H,37,40)/t16-,25+/m1/s1.

What are the key properties of 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile?

4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile has a molecular weight of 565.00 g/mol, XLogP of 6.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 90060555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).