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

C30H26ClFN4O2 — CID 90060478

IUPAC4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C30H26ClFN4O2/c1-18-5-4-8-26(25-15-19(11-13-34-25)22-6-2-3-7-24(22)35-30(18)38)36-14-12-20(16-27(36)37)28-21(17-33)9-10-23(31)29(28)32/h2-3,6-7,9-11,13,15-16,18,26H,4-5,8,12,14H2,1H3,(H,35,38)/t18-,26+/m1/s1
InChIKeyBYCWLOQDZYMODR-DWXRJYCRSA-N
MW529.02 g/mol
LogP6.53
Rot. Bonds2

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

4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile (PubChem CID 90060478) has the molecular formula C30H26ClFN4O2 and a molecular weight of 529.02 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile
PubChem CID90060478
Molecular FormulaC30H26ClFN4O2
Molecular Weight529.02 g/mol
Exact Mass528.17
IUPAC Name4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C30H26ClFN4O2/c1-18-5-4-8-26(25-15-19(11-13-34-25)22-6-2-3-7-24(22)35-30(18)38)36-14-12-20(16-27(36)37)28-21(17-33)9-10-23(31)29(28)32/h2-3,6-7,9-11,13,15-16,18,26H,4-5,8,12,14H2,1H3,(H,35,38)/t18-,26+/m1/s1
InChIKeyBYCWLOQDZYMODR-DWXRJYCRSA-N
XLogP6.53
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile?
The IUPAC name of 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile (CID 90060478) is 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile is C[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O.
What is the InChIKey of 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile?
The InChIKey is BYCWLOQDZYMODR-DWXRJYCRSA-N. The full InChI is InChI=1S/C30H26ClFN4O2/c1-18-5-4-8-26(25-15-19(11-13-34-25)22-6-2-3-7-24(22)35-30(18)38)36-14-12-20(16-27(36)37)28-21(17-33)9-10-23(31)29(28)32/h2-3,6-7,9-11,13,15-16,18,26H,4-5,8,12,14H2,1H3,(H,35,38)/t18-,26+/m1/s1.
What are the key properties of 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile?
4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile has a molecular weight of 529.02 g/mol, XLogP of 6.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile is sourced from PubChem (CID 90060478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).