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),2,4,6,15,17-hexaene-3-carboxylic acid

C30H26ClF2N3O4 — CID 123496011

IUPAC14-[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),2,4,6,15,17-hexaene-3-carboxylic acid
SMILESCC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cccc2C(=O)O)NC1=O
InChIInChI=1S/C30H26ClF2N3O4/c1-16-4-2-7-24(36-13-11-18(15-25(36)37)27-21(32)9-8-20(31)28(27)33)23-14-17(10-12-34-23)26-19(30(39)40)5-3-6-22(26)35-29(16)38/h3,5-6,8-10,12,14-16,24H,2,4,7,11,13H2,1H3,(H,35,38)(H,39,40)
InChIKeyOROOHDNCDLETBU-UHFFFAOYSA-N
MW566.00 g/mol
LogP6.49
Rot. Bonds3

About 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),2,4,6,15,17-hexaene-3-carboxylic acid

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),2,4,6,15,17-hexaene-3-carboxylic acid (PubChem CID 123496011) has the molecular formula C30H26ClF2N3O4 and a molecular weight of 566.00 g/mol. Its IUPAC name is 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),2,4,6,15,17-hexaene-3-carboxylic acid.

Molecular Properties

Compound Name14-[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),2,4,6,15,17-hexaene-3-carboxylic acid
PubChem CID123496011
Molecular FormulaC30H26ClF2N3O4
Molecular Weight566.00 g/mol
Exact Mass565.16
IUPAC Name14-[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),2,4,6,15,17-hexaene-3-carboxylic acid
SMILESCC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cccc2C(=O)O)NC1=O
InChIInChI=1S/C30H26ClF2N3O4/c1-16-4-2-7-24(36-13-11-18(15-25(36)37)27-21(32)9-8-20(31)28(27)33)23-14-17(10-12-34-23)26-19(30(39)40)5-3-6-22(26)35-29(16)38/h3,5-6,8-10,12,14-16,24H,2,4,7,11,13H2,1H3,(H,35,38)(H,39,40)
InChIKeyOROOHDNCDLETBU-UHFFFAOYSA-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 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),2,4,6,15,17-hexaene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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),2,4,6,15,17-hexaene-3-carboxylic acid?
The IUPAC name of 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),2,4,6,15,17-hexaene-3-carboxylic acid (CID 123496011) is 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),2,4,6,15,17-hexaene-3-carboxylic acid.
What is the SMILES notation for 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),2,4,6,15,17-hexaene-3-carboxylic acid?
The canonical SMILES for 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),2,4,6,15,17-hexaene-3-carboxylic acid is CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cccc2C(=O)O)NC1=O.
What is the InChIKey of 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),2,4,6,15,17-hexaene-3-carboxylic acid?
The InChIKey is OROOHDNCDLETBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N3O4/c1-16-4-2-7-24(36-13-11-18(15-25(36)37)27-21(32)9-8-20(31)28(27)33)23-14-17(10-12-34-23)26-19(30(39)40)5-3-6-22(26)35-29(16)38/h3,5-6,8-10,12,14-16,24H,2,4,7,11,13H2,1H3,(H,35,38)(H,39,40).
What are the key properties of 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),2,4,6,15,17-hexaene-3-carboxylic acid?
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),2,4,6,15,17-hexaene-3-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 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),2,4,6,15,17-hexaene-3-carboxylic acid is sourced from PubChem (CID 123496011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).