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

C28H22FN5O3 — CID 174734483

IUPAC4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide
SMILESNCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(N)=O)ccc3c12
InChIInChI=1S/C28H22FN5O3/c29-16-7-4-14(5-8-16)28(37)34-22-3-1-2-17(21(22)13-30)18-10-11-20(27(32)36)25-24(18)19-9-6-15(26(31)35)12-23(19)33-25/h1-12,33H,13,30H2,(H2,31,35)(H2,32,36)(H,34,37)
InChIKeyNVKUBFLZHJRANS-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.04
Rot. Bonds6

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

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide (PubChem CID 174734483) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide
PubChem CID174734483
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide
SMILESNCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(N)=O)ccc3c12
InChIInChI=1S/C28H22FN5O3/c29-16-7-4-14(5-8-16)28(37)34-22-3-1-2-17(21(22)13-30)18-10-11-20(27(32)36)25-24(18)19-9-6-15(26(31)35)12-23(19)33-25/h1-12,33H,13,30H2,(H2,31,35)(H2,32,36)(H,34,37)
InChIKeyNVKUBFLZHJRANS-UHFFFAOYSA-N
XLogP4.04
TPSA157.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-benzyl-9H-carbazole-1,7-dicarboxamide
CID 174734175
4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-[4-(hydroxymethyl)piperidine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 174734552
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-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174734487
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-[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
4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366324
ethyl 8-carbamoyl-5-(2-fluorophenyl)-9H-carbazole-2-carboxylate
CID 59375158
4-(3-anilino-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 130362597
4-(2-fluorophenyl)-7-(hydroxymethyl)-9H-carbazole-1-carboxamide
CID 59375101

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide?
The IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide (CID 174734483) is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide is NCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(N)=O)ccc3c12.
What is the InChIKey of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide?
The InChIKey is NVKUBFLZHJRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3/c29-16-7-4-14(5-8-16)28(37)34-22-3-1-2-17(21(22)13-30)18-10-11-20(27(32)36)25-24(18)19-9-6-15(26(31)35)12-23(19)33-25/h1-12,33H,13,30H2,(H2,31,35)(H2,32,36)(H,34,37).
What are the key properties of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide?
4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-9H-carbazole-1,7-dicarboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.04, 6 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]-9H-carbazole-1,7-dicarboxamide is sourced from PubChem (CID 174734483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).