(14S)-14-[4-(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

C30H28ClFN4O3 — CID 90060550

IUPAC(14S)-14-[4-(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
SMILESCC1CCC[C@H](N2CCC(c3cccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(N)=O)cc2NC1=O
InChIInChI=1S/C30H28ClFN4O3/c1-17-4-2-7-26(36-13-11-19(16-27(36)37)22-5-3-6-23(31)28(22)32)25-14-18(10-12-34-25)21-9-8-20(29(33)38)15-24(21)35-30(17)39/h3,5-6,8-10,12,14-17,26H,2,4,7,11,13H2,1H3,(H2,33,38)(H,35,39)/t17?,26-/m0/s1
InChIKeyUUGIAJZFMUNAQO-KKFPZRRJSA-N
MW547.03 g/mol
LogP5.76
Rot. Bonds3

About (14S)-14-[4-(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-(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 90060550) has the molecular formula C30H28ClFN4O3 and a molecular weight of 547.03 g/mol. Its IUPAC name is (14S)-14-[4-(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-(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 CID90060550
Molecular FormulaC30H28ClFN4O3
Molecular Weight547.03 g/mol
Exact Mass546.18
IUPAC Name(14S)-14-[4-(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
SMILESCC1CCC[C@H](N2CCC(c3cccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(N)=O)cc2NC1=O
InChIInChI=1S/C30H28ClFN4O3/c1-17-4-2-7-26(36-13-11-19(16-27(36)37)22-5-3-6-23(31)28(22)32)25-14-18(10-12-34-25)21-9-8-20(29(33)38)15-24(21)35-30(17)39/h3,5-6,8-10,12,14-17,26H,2,4,7,11,13H2,1H3,(H2,33,38)(H,35,39)/t17?,26-/m0/s1
InChIKeyUUGIAJZFMUNAQO-KKFPZRRJSA-N
XLogP5.76
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (14S)-14-[4-(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-(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-(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 90060550) is (14S)-14-[4-(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-(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-(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 CC1CCC[C@H](N2CCC(c3cccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(N)=O)cc2NC1=O.
What is the InChIKey of (14S)-14-[4-(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 UUGIAJZFMUNAQO-KKFPZRRJSA-N. The full InChI is InChI=1S/C30H28ClFN4O3/c1-17-4-2-7-26(36-13-11-19(16-27(36)37)22-5-3-6-23(31)28(22)32)25-14-18(10-12-34-25)21-9-8-20(29(33)38)15-24(21)35-30(17)39/h3,5-6,8-10,12,14-17,26H,2,4,7,11,13H2,1H3,(H2,33,38)(H,35,39)/t17?,26-/m0/s1.
What are the key properties of (14S)-14-[4-(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-(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 547.03 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[4-(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 90060550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).