5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid

C29H29ClFN7O4 — CID 123658930

IUPAC5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
SMILESCC1CCCC(NC(=O)C2N=NN(c3cccc(Cl)c3F)C2C)c2cc(ccn2)-c2cc(C(=O)O)c(N)cc2NC1=O
InChIInChI=1S/C29H29ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-15,21,26H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)
InChIKeyQTBGRVBSQQKZBO-UHFFFAOYSA-N
MW594.05 g/mol
LogP5.38
Rot. Bonds4

About 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid

5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid (PubChem CID 123658930) has the molecular formula C29H29ClFN7O4 and a molecular weight of 594.05 g/mol. Its IUPAC name is 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
PubChem CID123658930
Molecular FormulaC29H29ClFN7O4
Molecular Weight594.05 g/mol
Exact Mass593.20
IUPAC Name5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
SMILESCC1CCCC(NC(=O)C2N=NN(c3cccc(Cl)c3F)C2C)c2cc(ccn2)-c2cc(C(=O)O)c(N)cc2NC1=O
InChIInChI=1S/C29H29ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-15,21,26H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)
InChIKeyQTBGRVBSQQKZBO-UHFFFAOYSA-N
XLogP5.38
TPSA162.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.05
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid?
The IUPAC name of 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid (CID 123658930) is 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid.
What is the SMILES notation for 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid?
The canonical SMILES for 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid is CC1CCCC(NC(=O)C2N=NN(c3cccc(Cl)c3F)C2C)c2cc(ccn2)-c2cc(C(=O)O)c(N)cc2NC1=O.
What is the InChIKey of 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid?
The InChIKey is QTBGRVBSQQKZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-15,21,26H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42).
What are the key properties of 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid?
5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid has a molecular weight of 594.05 g/mol, XLogP of 5.38, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-14-[[1-(3-chloro-2-fluorophenyl)-5-methyl-4,5-dihydrotriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 123658930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).