4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

C32H38FN5O3 — CID 42678723

IUPAC4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H38FN5O3/c1-22(2)19-30(39)35-27-13-14-29(28(20-27)31(40)34-21-24-7-9-25(33)10-8-24)37-15-4-16-38(18-17-37)32(41)36-26-11-5-23(3)6-12-26/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)
InChIKeyHQKOEZGOBGOYMV-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.79
Rot. Bonds8

About 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide

4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42678723) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID42678723
Molecular FormulaC32H38FN5O3
Molecular Weight559.69 g/mol
Exact Mass559.30
IUPAC Name4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H38FN5O3/c1-22(2)19-30(39)35-27-13-14-29(28(20-27)31(40)34-21-24-7-9-25(33)10-8-24)37-15-4-16-38(18-17-37)32(41)36-26-11-5-23(3)6-12-26/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)
InChIKeyHQKOEZGOBGOYMV-UHFFFAOYSA-N
XLogP5.79
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.79
H-Bond Donors ≤ 53
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

4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
CID 42762451

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide (CID 42678723) is 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HQKOEZGOBGOYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-22(2)19-30(39)35-27-13-14-29(28(20-27)31(40)34-21-24-7-9-25(33)10-8-24)37-15-4-16-38(18-17-37)32(41)36-26-11-5-23(3)6-12-26/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,34,40)(H,35,39)(H,36,41).
What are the key properties of 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide?
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).