(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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

C30H27ClF2N4O3 — CID 90060346

IUPAC(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(N)=O)cc2NC1=O
InChIInChI=1S/C30H27ClF2N4O3/c1-16-3-2-4-25(37-12-10-18(15-26(37)38)27-22(32)8-7-21(31)28(27)33)24-13-17(9-11-35-24)20-6-5-19(29(34)39)14-23(20)36-30(16)40/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H2,34,39)(H,36,40)/t16?,25-/m0/s1
InChIKeyWDKWHOHDPBEVOR-JIKORUOASA-N
MW565.02 g/mol
LogP5.89
Rot. Bonds3

About (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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-2,6-difluorophenyl)-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 90060346) has the molecular formula C30H27ClF2N4O3 and a molecular weight of 565.02 g/mol. Its IUPAC name is (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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-2,6-difluorophenyl)-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 CID90060346
Molecular FormulaC30H27ClF2N4O3
Molecular Weight565.02 g/mol
Exact Mass564.17
IUPAC Name(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(N)=O)cc2NC1=O
InChIInChI=1S/C30H27ClF2N4O3/c1-16-3-2-4-25(37-12-10-18(15-26(37)38)27-22(32)8-7-21(31)28(27)33)24-13-17(9-11-35-24)20-6-5-19(29(34)39)14-23(20)36-30(16)40/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H2,34,39)(H,36,40)/t16?,25-/m0/s1
InChIKeyWDKWHOHDPBEVOR-JIKORUOASA-N
XLogP5.89
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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

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 (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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-2,6-difluorophenyl)-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 90060346) is (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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-2,6-difluorophenyl)-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-2,6-difluorophenyl)-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(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(N)=O)cc2NC1=O.
What is the InChIKey of (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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 WDKWHOHDPBEVOR-JIKORUOASA-N. The full InChI is InChI=1S/C30H27ClF2N4O3/c1-16-3-2-4-25(37-12-10-18(15-26(37)38)27-22(32)8-7-21(31)28(27)33)24-13-17(9-11-35-24)20-6-5-19(29(34)39)14-23(20)36-30(16)40/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H2,34,39)(H,36,40)/t16?,25-/m0/s1.
What are the key properties of (14S)-14-[4-(3-chloro-2,6-difluorophenyl)-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-2,6-difluorophenyl)-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 565.02 g/mol, XLogP of 5.89, 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-2,6-difluorophenyl)-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 90060346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).