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

C29H32F2N4O3 — CID 42679881

IUPACN-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide
SMILESCOCC(=O)Nc1ccc(N2CCCN(Cc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C29H32F2N4O3/c1-38-20-28(36)33-24-11-12-27(25(17-24)29(37)32-18-21-7-9-23(30)10-8-21)35-14-4-13-34(15-16-35)19-22-5-2-3-6-26(22)31/h2-3,5-12,17H,4,13-16,18-20H2,1H3,(H,32,37)(H,33,36)
InChIKeyHMWBPIHNTYTUIL-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.19
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide (PubChem CID 42679881) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide
PubChem CID42679881
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide
SMILESCOCC(=O)Nc1ccc(N2CCCN(Cc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C29H32F2N4O3/c1-38-20-28(36)33-24-11-12-27(25(17-24)29(37)32-18-21-7-9-23(30)10-8-21)35-14-4-13-34(15-16-35)19-22-5-2-3-6-26(22)31/h2-3,5-12,17H,4,13-16,18-20H2,1H3,(H,32,37)(H,33,36)
InChIKeyHMWBPIHNTYTUIL-UHFFFAOYSA-N
XLogP4.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.19
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

2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678149
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 42757051
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063328
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678153

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide (CID 42679881) is N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide is COCC(=O)Nc1ccc(N2CCCN(Cc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide?
The InChIKey is HMWBPIHNTYTUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-38-20-28(36)33-24-11-12-27(25(17-24)29(37)32-18-21-7-9-23(30)10-8-21)35-14-4-13-34(15-16-35)19-22-5-2-3-6-26(22)31/h2-3,5-12,17H,4,13-16,18-20H2,1H3,(H,32,37)(H,33,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide?
N-[(4-fluorophenyl)methyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide has a molecular weight of 522.60 g/mol, XLogP of 4.19, 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-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-5-[(2-methoxyacetyl)amino]benzamide is sourced from PubChem (CID 42679881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).