2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide

C29H30F2N4O4 — CID 42678242

IUPAC2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
SMILESCOCC(=O)Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C29H30F2N4O4/c1-39-19-27(36)33-24-10-11-26(25(17-24)28(37)32-18-20-6-8-22(30)9-7-20)34-12-3-13-35(15-14-34)29(38)21-4-2-5-23(31)16-21/h2,4-11,16-17H,3,12-15,18-19H2,1H3,(H,32,37)(H,33,36)
InChIKeyQYFZWYARDNNLLA-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.83
Rot. Bonds8

About 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide

2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide (PubChem CID 42678242) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
PubChem CID42678242
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
SMILESCOCC(=O)Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C29H30F2N4O4/c1-39-19-27(36)33-24-10-11-26(25(17-24)28(37)32-18-20-6-8-22(30)9-7-20)34-12-3-13-35(15-14-34)29(38)21-4-2-5-23(31)16-21/h2,4-11,16-17H,3,12-15,18-19H2,1H3,(H,32,37)(H,33,36)
InChIKeyQYFZWYARDNNLLA-UHFFFAOYSA-N
XLogP3.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.83
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]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
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-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42679881
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678149
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide?
The IUPAC name of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide (CID 42678242) is 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide is COCC(=O)Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide?
The InChIKey is QYFZWYARDNNLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-39-19-27(36)33-24-10-11-26(25(17-24)28(37)32-18-20-6-8-22(30)9-7-20)34-12-3-13-35(15-14-34)29(38)21-4-2-5-23(31)16-21/h2,4-11,16-17H,3,12-15,18-19H2,1H3,(H,32,37)(H,33,36).
What are the key properties of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide?
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide has a molecular weight of 536.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide is sourced from PubChem (CID 42678242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).