5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide

C30H33FN4O4 — CID 42678160

IUPAC5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C30H33FN4O4/c31-23-10-8-21(9-11-23)20-32-29(37)25-19-24(33-28(36)22-5-1-2-6-22)12-13-26(25)34-14-4-15-35(17-16-34)30(38)27-7-3-18-39-27/h3,7-13,18-19,22H,1-2,4-6,14-17,20H2,(H,32,37)(H,33,36)
InChIKeyHQIHRSMEEZHHKA-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.83
Rot. Bonds7

About 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide

5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42678160) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42678160
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C30H33FN4O4/c31-23-10-8-21(9-11-23)20-32-29(37)25-19-24(33-28(36)22-5-1-2-6-22)12-13-26(25)34-14-4-15-35(17-16-34)30(38)27-7-3-18-39-27/h3,7-13,18-19,22H,1-2,4-6,14-17,20H2,(H,32,37)(H,33,36)
InChIKeyHQIHRSMEEZHHKA-UHFFFAOYSA-N
XLogP4.83
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678153
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671914
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42671906

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide (CID 42678160) is 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide is O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is HQIHRSMEEZHHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c31-23-10-8-21(9-11-23)20-32-29(37)25-19-24(33-28(36)22-5-1-2-6-22)12-13-26(25)34-14-4-15-35(17-16-34)30(38)27-7-3-18-39-27/h3,7-13,18-19,22H,1-2,4-6,14-17,20H2,(H,32,37)(H,33,36).
What are the key properties of 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide?
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 532.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42678160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).