3-fluoro-4-methyl-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

C31H29FN4O2 — CID 126607020

IUPAC3-fluoro-4-methyl-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
SMILESCc1ccc(C#N)c(C2=CC(=O)N([C@H]3CCC[C@@H](C)C(=O)Nc4ccccc4-c4ccnc3c4)CC2)c1F
InChIInChI=1S/C31H29FN4O2/c1-19-10-11-23(18-33)29(30(19)32)22-13-15-36(28(37)17-22)27-9-5-6-20(2)31(38)35-25-8-4-3-7-24(25)21-12-14-34-26(27)16-21/h3-4,7-8,10-12,14,16-17,20,27H,5-6,9,13,15H2,1-2H3,(H,35,38)/t20-,27+/m1/s1
InChIKeyUPEUXRRXFHWXLI-HRFSGMKKSA-N
MW508.60 g/mol
LogP6.18
Rot. Bonds2

About 3-fluoro-4-methyl-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

3-fluoro-4-methyl-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 126607020) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-fluoro-4-methyl-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 Name3-fluoro-4-methyl-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 CID126607020
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC Name3-fluoro-4-methyl-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
SMILESCc1ccc(C#N)c(C2=CC(=O)N([C@H]3CCC[C@@H](C)C(=O)Nc4ccccc4-c4ccnc3c4)CC2)c1F
InChIInChI=1S/C31H29FN4O2/c1-19-10-11-23(18-33)29(30(19)32)22-13-15-36(28(37)17-22)27-9-5-6-20(2)31(38)35-25-8-4-3-7-24(25)21-12-14-34-26(27)16-21/h3-4,7-8,10-12,14,16-17,20,27H,5-6,9,13,15H2,1-2H3,(H,35,38)/t20-,27+/m1/s1
InChIKeyUPEUXRRXFHWXLI-HRFSGMKKSA-N
XLogP6.18
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-methyl-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-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 3-fluoro-4-methyl-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 126607020) is 3-fluoro-4-methyl-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 3-fluoro-4-methyl-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 3-fluoro-4-methyl-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 Cc1ccc(C#N)c(C2=CC(=O)N([C@H]3CCC[C@@H](C)C(=O)Nc4ccccc4-c4ccnc3c4)CC2)c1F.
What is the InChIKey of 3-fluoro-4-methyl-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 UPEUXRRXFHWXLI-HRFSGMKKSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-19-10-11-23(18-33)29(30(19)32)22-13-15-36(28(37)17-22)27-9-5-6-20(2)31(38)35-25-8-4-3-7-24(25)21-12-14-34-26(27)16-21/h3-4,7-8,10-12,14,16-17,20,27H,5-6,9,13,15H2,1-2H3,(H,35,38)/t20-,27+/m1/s1.
What are the key properties of 3-fluoro-4-methyl-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?
3-fluoro-4-methyl-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 508.60 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-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 126607020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).