(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide

C32H30ClFN4O4 — CID 90060546

IUPAC(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide
SMILESCC(=O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCCC(C)C(=O)Nc3cc(C(N)=O)ccc3-c3ccnc2c3)CC1
InChIInChI=1S/C32H30ClFN4O4/c1-17-4-3-5-27(38-13-11-20(16-28(38)40)29-22(18(2)39)8-9-24(33)30(29)34)26-14-19(10-12-36-26)23-7-6-21(31(35)41)15-25(23)37-32(17)42/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H2,35,41)(H,37,42)/t17?,27-/m0/s1
InChIKeyNPYVUTHLJTXPCZ-LYTHVRBOSA-N
MW589.07 g/mol
LogP5.96
Rot. Bonds4

About (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide

(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide (PubChem CID 90060546) has the molecular formula C32H30ClFN4O4 and a molecular weight of 589.07 g/mol. Its IUPAC name is (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide.

Molecular Properties

Compound Name(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide
PubChem CID90060546
Molecular FormulaC32H30ClFN4O4
Molecular Weight589.07 g/mol
Exact Mass588.19
IUPAC Name(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide
SMILESCC(=O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCCC(C)C(=O)Nc3cc(C(N)=O)ccc3-c3ccnc2c3)CC1
InChIInChI=1S/C32H30ClFN4O4/c1-17-4-3-5-27(38-13-11-20(16-28(38)40)29-22(18(2)39)8-9-24(33)30(29)34)26-14-19(10-12-36-26)23-7-6-21(31(35)41)15-25(23)37-32(17)42/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H2,35,41)(H,37,42)/t17?,27-/m0/s1
InChIKeyNPYVUTHLJTXPCZ-LYTHVRBOSA-N
XLogP5.96
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide?
The IUPAC name of (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide (CID 90060546) is (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide.
What is the SMILES notation for (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide?
The canonical SMILES for (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide is CC(=O)c1ccc(Cl)c(F)c1C1=CC(=O)N([C@H]2CCCC(C)C(=O)Nc3cc(C(N)=O)ccc3-c3ccnc2c3)CC1.
What is the InChIKey of (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide?
The InChIKey is NPYVUTHLJTXPCZ-LYTHVRBOSA-N. The full InChI is InChI=1S/C32H30ClFN4O4/c1-17-4-3-5-27(38-13-11-20(16-28(38)40)29-22(18(2)39)8-9-24(33)30(29)34)26-14-19(10-12-36-26)23-7-6-21(31(35)41)15-25(23)37-32(17)42/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H2,35,41)(H,37,42)/t17?,27-/m0/s1.
What are the key properties of (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide?
(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide has a molecular weight of 589.07 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide is sourced from PubChem (CID 90060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).