2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile

C26H24FN3O — CID 38045798

IUPAC2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H24FN3O/c27-22-12-10-20(11-13-22)19-29-14-5-15-30(17-16-29)26(31)25-9-4-3-8-24(25)23-7-2-1-6-21(23)18-28/h1-4,6-13H,5,14-17,19H2
InChIKeyYZFIJWSXHOUYJK-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.71
Rot. Bonds4

About 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile

2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile (PubChem CID 38045798) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
PubChem CID38045798
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H24FN3O/c27-22-12-10-20(11-13-22)19-29-14-5-15-30(17-16-29)26(31)25-9-4-3-8-24(25)23-7-2-1-6-21(23)18-28/h1-4,6-13H,5,14-17,19H2
InChIKeyYZFIJWSXHOUYJK-UHFFFAOYSA-N
XLogP4.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51197855
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75386146
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
CID 45269377
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
2-(2-cyanophenyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26953457
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
2-[2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51198255
2-[4-[2-(2-cyanophenyl)benzoyl]piperazin-1-yl]-N-ethylacetamide
CID 39569290

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile (CID 38045798) is 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile?
The InChIKey is YZFIJWSXHOUYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O/c27-22-12-10-20(11-13-22)19-29-14-5-15-30(17-16-29)26(31)25-9-4-3-8-24(25)23-7-2-1-6-21(23)18-28/h1-4,6-13H,5,14-17,19H2.
What are the key properties of 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile?
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile has a molecular weight of 413.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 38045798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).