4-chloro-2-[1-[(10R,14S)-3,4-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 90060604

About 4-chloro-2-[1-[(10R,14S)-3,4-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)-3,4-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 90060604) has the molecular formula C30H24ClF3N4O2 and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-chloro-2-[1-[(10R,14S)-3,4-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)-3,4-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: 90060604
• Molecular Formula: C30H24ClF3N4O2
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.15
• IUPAC Name: 4-chloro-2-[1-[(10R,14S)-3,4-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(ccc(F)c2F)NC1=O
• InChI: InChI=1S/C30H24ClF3N4O2/c1-16-3-2-4-24(38-12-10-18(14-25(38)39)26-19(15-35)5-6-20(31)28(26)33)23-13-17(9-11-36-23)27-22(37-30(16)40)8-7-21(32)29(27)34/h5-9,11,13-14,16,24H,2-4,10,12H2,1H3,(H,37,40)/t16-,24+/m1/s1
• InChIKey: DUPDRBCVCXMPPE-GYCJOSAFSA-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)-3,4-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)-3,4-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 90060604) is 4-chloro-2-[1-[(10R,14S)-3,4-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)-3,4-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)-3,4-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(ccc(F)c2F)NC1=O.

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

What are the key properties of 4-chloro-2-[1-[(10R,14S)-3,4-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)-3,4-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)-3,4-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 90060604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).