4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile

C30H25ClF2N4O2 — CID 90060526

IUPAC4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C30H25ClF2N4O2/c1-17-3-2-4-26(25-13-18(9-11-35-25)22-15-21(32)6-8-24(22)36-30(17)39)37-12-10-19(14-27(37)38)28-20(16-34)5-7-23(31)29(28)33/h5-9,11,13-15,17,26H,2-4,10,12H2,1H3,(H,36,39)/t17-,26+/m1/s1
InChIKeyHWKYPMGUMIKDKT-QUGAMOGWSA-N
MW547.01 g/mol
LogP6.67
Rot. Bonds2

About 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile

4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile (PubChem CID 90060526) has the molecular formula C30H25ClF2N4O2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile
PubChem CID90060526
Molecular FormulaC30H25ClF2N4O2
Molecular Weight547.01 g/mol
Exact Mass546.16
IUPAC Name4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C30H25ClF2N4O2/c1-17-3-2-4-26(25-13-18(9-11-35-25)22-15-21(32)6-8-24(22)36-30(17)39)37-12-10-19(14-27(37)38)28-20(16-34)5-7-23(31)29(28)33/h5-9,11,13-15,17,26H,2-4,10,12H2,1H3,(H,36,39)/t17-,26+/m1/s1
InChIKeyHWKYPMGUMIKDKT-QUGAMOGWSA-N
XLogP6.67
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile?
The IUPAC name of 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile (CID 90060526) is 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile.
What is the SMILES notation for 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile?
The canonical SMILES for 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile is C[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile?
The InChIKey is HWKYPMGUMIKDKT-QUGAMOGWSA-N. The full InChI is InChI=1S/C30H25ClF2N4O2/c1-17-3-2-4-26(25-13-18(9-11-35-25)22-15-21(32)6-8-24(22)36-30(17)39)37-12-10-19(14-27(37)38)28-20(16-34)5-7-23(31)29(28)33/h5-9,11,13-15,17,26H,2-4,10,12H2,1H3,(H,36,39)/t17-,26+/m1/s1.
What are the key properties of 4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile?
4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-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]benzonitrile has a molecular weight of 547.01 g/mol, XLogP of 6.67, 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)-4-fluoro-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]benzonitrile is sourced from PubChem (CID 90060526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).