8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C28H31FN4O2 — CID 142223038

IUPAC8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESC/C=C\CCC(CC)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)c(C)c1)CC2
InChIInChI=1S/C28H31FN4O2/c1-4-6-7-8-18(5-2)28(35)31-20-11-9-19-10-13-22-25(27(30)34)32-33(26(22)23(19)16-20)21-12-14-24(29)17(3)15-21/h4,6,9,11-12,14-16,18H,5,7-8,10,13H2,1-3H3,(H2,30,34)(H,31,35)/b6-4-
InChIKeyOLJMSMNZSVAEFE-XQRVVYSFSA-N
MW474.58 g/mol
LogP5.51
Rot. Bonds8

About 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 142223038) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID142223038
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESC/C=C\CCC(CC)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)c(C)c1)CC2
InChIInChI=1S/C28H31FN4O2/c1-4-6-7-8-18(5-2)28(35)31-20-11-9-19-10-13-22-25(27(30)34)32-33(26(22)23(19)16-20)21-12-14-24(29)17(3)15-21/h4,6,9,11-12,14-16,18H,5,7-8,10,13H2,1-3H3,(H2,30,34)(H,31,35)/b6-4-
InChIKeyOLJMSMNZSVAEFE-XQRVVYSFSA-N
XLogP5.51
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10297872
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066
8-[(4-fluoro-2-methylbenzoyl)amino]-1-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828740
8-(methylamino)-1-phenyl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828818
8-[(2-chlorobenzoyl)amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115525
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[(4-amino-2-chlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10205787
8-[(3,4-difluorophenyl)sulfonylamino]-1-(4-sulfinamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223026
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 58818206
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802

Frequently Asked Questions

What is the IUPAC name of 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 142223038) is 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is C/C=C\CCC(CC)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)c(C)c1)CC2.
What is the InChIKey of 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is OLJMSMNZSVAEFE-XQRVVYSFSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-4-6-7-8-18(5-2)28(35)31-20-11-9-19-10-13-22-25(27(30)34)32-33(26(22)23(19)16-20)21-12-14-24(29)17(3)15-21/h4,6,9,11-12,14-16,18H,5,7-8,10,13H2,1-3H3,(H2,30,34)(H,31,35)/b6-4-.
What are the key properties of 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 142223038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).