2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide

C33H37FN4O3 — CID 42678253

IUPAC2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CCCC4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C33H37FN4O3/c1-23-7-11-25(12-8-23)31(39)36-28-15-16-30(29(21-28)32(40)35-22-24-9-13-27(34)14-10-24)37-17-4-18-38(20-19-37)33(41)26-5-2-3-6-26/h7-16,21,26H,2-6,17-20,22H2,1H3,(H,35,40)(H,36,39)
InChIKeyJUJSEILPWQJKTP-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.55
Rot. Bonds7

About 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide

2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide (PubChem CID 42678253) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide.

Molecular Properties

Compound Name2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
PubChem CID42678253
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Name2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CCCC4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C33H37FN4O3/c1-23-7-11-25(12-8-23)31(39)36-28-15-16-30(29(21-28)32(40)35-22-24-9-13-27(34)14-10-24)37-17-4-18-38(20-19-37)33(41)26-5-2-3-6-26/h7-16,21,26H,2-6,17-20,22H2,1H3,(H,35,40)(H,36,39)
InChIKeyJUJSEILPWQJKTP-UHFFFAOYSA-N
XLogP5.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
5-[(4-ethylbenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 4288926
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide?
The IUPAC name of 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide (CID 42678253) is 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide.
What is the SMILES notation for 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide?
The canonical SMILES for 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CCCC4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide?
The InChIKey is JUJSEILPWQJKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-23-7-11-25(12-8-23)31(39)36-28-15-16-30(29(21-28)32(40)35-22-24-9-13-27(34)14-10-24)37-17-4-18-38(20-19-37)33(41)26-5-2-3-6-26/h7-16,21,26H,2-6,17-20,22H2,1H3,(H,35,40)(H,36,39).
What are the key properties of 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide?
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide has a molecular weight of 556.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 42678253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).