N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C25H30FN3O2 — CID 78898198

IUPACN-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C(=O)CN2CCCN(C(=O)c3cccc(F)c3)CC2)C2CC2)cc1
InChIInChI=1S/C25H30FN3O2/c1-19-6-8-20(9-7-19)17-29(23-10-11-23)24(30)18-27-12-3-13-28(15-14-27)25(31)21-4-2-5-22(26)16-21/h2,4-9,16,23H,3,10-15,17-18H2,1H3
InChIKeyVUVWWKIOQRKNAM-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.47
Rot. Bonds6

About N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide

N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 78898198) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID78898198
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC NameN-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C(=O)CN2CCCN(C(=O)c3cccc(F)c3)CC2)C2CC2)cc1
InChIInChI=1S/C25H30FN3O2/c1-19-6-8-20(9-7-19)17-29(23-10-11-23)24(30)18-27-12-3-13-28(15-14-27)25(31)21-4-2-5-22(26)16-21/h2,4-9,16,23H,3,10-15,17-18H2,1H3
InChIKeyVUVWWKIOQRKNAM-UHFFFAOYSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 78898190
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78898201
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108060
1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78850596
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 86924346

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 78898198) is N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C(=O)CN2CCCN(C(=O)c3cccc(F)c3)CC2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is VUVWWKIOQRKNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-19-6-8-20(9-7-19)17-29(23-10-11-23)24(30)18-27-12-3-13-28(15-14-27)25(31)21-4-2-5-22(26)16-21/h2,4-9,16,23H,3,10-15,17-18H2,1H3.
What are the key properties of N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 423.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 78898198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).