4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide

C35H28FN5O3 — CID 174734175

IUPAC4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide
SMILESNCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c12
InChIInChI=1S/C35H28FN5O3/c36-23-12-9-21(10-13-23)35(44)41-29-8-4-7-24(28(29)18-37)25-15-16-27(33(38)42)32-31(25)26-14-11-22(17-30(26)40-32)34(43)39-19-20-5-2-1-3-6-20/h1-17,40H,18-19,37H2,(H2,38,42)(H,39,43)(H,41,44)
InChIKeyPCWHCNGXYKRMHC-UHFFFAOYSA-N
MW585.64 g/mol
LogP5.87
Rot. Bonds8

About 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide (PubChem CID 174734175) has the molecular formula C35H28FN5O3 and a molecular weight of 585.64 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide
PubChem CID174734175
Molecular FormulaC35H28FN5O3
Molecular Weight585.64 g/mol
Exact Mass585.22
IUPAC Name4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide
SMILESNCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c12
InChIInChI=1S/C35H28FN5O3/c36-23-12-9-21(10-13-23)35(44)41-29-8-4-7-24(28(29)18-37)25-15-16-27(33(38)42)32-31(25)26-14-11-22(17-30(26)40-32)34(43)39-19-20-5-2-1-3-6-20/h1-17,40H,18-19,37H2,(H2,38,42)(H,39,43)(H,41,44)
InChIKeyPCWHCNGXYKRMHC-UHFFFAOYSA-N
XLogP5.87
TPSA143.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide
CID 174734483
4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide
CID 174734212
4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 174734552
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-N-(3-methoxyphenyl)-9H-carbazole-1,7-dicarboxamide
CID 141366023
7-(cyclopentylmethylamino)-4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141366153
4-[2-fluoro-5-[[(4-fluorobenzoyl)amino]methyl]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366346
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 141366033
8-carbamoyl-5-(2-fluorophenyl)-9H-carbazole-2-carboxylic acid
CID 59375023
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366324
4-(3-anilino-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 130362597
N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 71478084

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide?
The IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide (CID 174734175) is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide is NCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c12.
What is the InChIKey of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide?
The InChIKey is PCWHCNGXYKRMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN5O3/c36-23-12-9-21(10-13-23)35(44)41-29-8-4-7-24(28(29)18-37)25-15-16-27(33(38)42)32-31(25)26-14-11-22(17-30(26)40-32)34(43)39-19-20-5-2-1-3-6-20/h1-17,40H,18-19,37H2,(H2,38,42)(H,39,43)(H,41,44).
What are the key properties of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide?
4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide has a molecular weight of 585.64 g/mol, XLogP of 5.87, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide is sourced from PubChem (CID 174734175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).