(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-carboxylic acid

C30H26ClF2N3O4 — CID 90060437

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-carboxylic acid
SMILESCC1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C30H26ClF2N3O4/c1-16-3-2-4-25(36-12-10-18(15-26(36)37)27-22(32)8-7-21(31)28(27)33)24-13-17(9-11-34-24)20-6-5-19(30(39)40)14-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,35,38)(H,39,40)/t16?,25-/m0/s1
InChIKeyUKWDMAVKJJGCDP-JIKORUOASA-N
MW566.00 g/mol
LogP6.49
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-carboxylic acid

(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-carboxylic acid (PubChem CID 90060437) has the molecular formula C30H26ClF2N3O4 and a molecular weight of 566.00 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-carboxylic acid.

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-carboxylic acid
PubChem CID90060437
Molecular FormulaC30H26ClF2N3O4
Molecular Weight566.00 g/mol
Exact Mass565.16
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-carboxylic acid
SMILESCC1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C30H26ClF2N3O4/c1-16-3-2-4-25(36-12-10-18(15-26(36)37)27-22(32)8-7-21(31)28(27)33)24-13-17(9-11-34-24)20-6-5-19(30(39)40)14-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,35,38)(H,39,40)/t16?,25-/m0/s1
InChIKeyUKWDMAVKJJGCDP-JIKORUOASA-N
XLogP6.49
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 56.49
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-carboxylic acid with MolForge

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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-carboxylic acid?
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-carboxylic acid (CID 90060437) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is CC1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(C(=O)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-carboxylic acid?
The InChIKey is UKWDMAVKJJGCDP-JIKORUOASA-N. The full InChI is InChI=1S/C30H26ClF2N3O4/c1-16-3-2-4-25(36-12-10-18(15-26(36)37)27-22(32)8-7-21(31)28(27)33)24-13-17(9-11-34-24)20-6-5-19(30(39)40)14-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12H2,1H3,(H,35,38)(H,39,40)/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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 566.00 g/mol, XLogP of 6.49, 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-carboxylic acid is sourced from PubChem (CID 90060437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).