N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide

C32H37FN4O4 — CID 42678167

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H37FN4O4/c1-22(2)19-30(38)35-26-11-14-29(28(20-26)31(39)34-21-23-5-9-25(33)10-6-23)36-15-4-16-37(18-17-36)32(40)24-7-12-27(41-3)13-8-24/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,34,39)(H,35,38)
InChIKeyQENKRCLXMAUOAF-UHFFFAOYSA-N
MW560.67 g/mol
LogP5.10
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide

N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide (PubChem CID 42678167) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
PubChem CID42678167
Molecular FormulaC32H37FN4O4
Molecular Weight560.67 g/mol
Exact Mass560.28
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H37FN4O4/c1-22(2)19-30(38)35-26-11-14-29(28(20-26)31(39)34-21-23-5-9-25(33)10-6-23)36-15-4-16-37(18-17-36)32(40)24-7-12-27(41-3)13-8-24/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,34,39)(H,35,38)
InChIKeyQENKRCLXMAUOAF-UHFFFAOYSA-N
XLogP5.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 55.10
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-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide (CID 42678167) is N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide is COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)CC(C)C)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide?
The InChIKey is QENKRCLXMAUOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-22(2)19-30(38)35-26-11-14-29(28(20-26)31(39)34-21-23-5-9-25(33)10-6-23)36-15-4-16-37(18-17-36)32(40)24-7-12-27(41-3)13-8-24/h5-14,20,22H,4,15-19,21H2,1-3H3,(H,34,39)(H,35,38).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide?
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide has a molecular weight of 560.67 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide is sourced from PubChem (CID 42678167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).