2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H23FN4O — CID 60510944

IUPAC2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESN#Cc1ccccc1N1CCCN(CC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O/c22-19-8-6-17(7-9-19)15-24-21(27)16-25-10-3-11-26(13-12-25)20-5-2-1-4-18(20)14-23/h1-2,4-9H,3,10-13,15-16H2,(H,24,27)
InChIKeyLASWQOJBRPRLRC-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 60510944) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID60510944
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESN#Cc1ccccc1N1CCCN(CC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O/c22-19-8-6-17(7-9-19)15-24-21(27)16-25-10-3-11-26(13-12-25)20-5-2-1-4-18(20)14-23/h1-2,4-9H,3,10-13,15-16H2,(H,24,27)
InChIKeyLASWQOJBRPRLRC-UHFFFAOYSA-N
XLogP2.53
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9286824
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 94087208
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(1-cyclopropylethyl)acetamide
CID 51080693
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-quinolin-5-ylacetamide
CID 47055801
methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 60511148
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
4-(2-cyanophenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109233
N-[(4-fluorophenyl)methyl]-2-(2-piperidin-1-ylanilino)acetamide
CID 26438085
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87015682
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 60510944) is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is N#Cc1ccccc1N1CCCN(CC(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LASWQOJBRPRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-8-6-17(7-9-19)15-24-21(27)16-25-10-3-11-26(13-12-25)20-5-2-1-4-18(20)14-23/h1-2,4-9H,3,10-13,15-16H2,(H,24,27).
What are the key properties of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 366.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 60510944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).