2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C21H21N3O2 — CID 95596053

IUPAC2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C21H21N3O2/c22-15-17-7-1-3-8-18(17)23-10-5-11-24(13-12-23)21(25)20-14-16-6-2-4-9-19(16)26-20/h1-4,6-9,20H,5,10-14H2/t20-/m0/s1
InChIKeyADIOJICURLSMQB-FQEVSTJZSA-N
MW347.42 g/mol
LogP2.60
Rot. Bonds2

About 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 95596053) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID95596053
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C21H21N3O2/c22-15-17-7-1-3-8-18(17)23-10-5-11-24(13-12-23)21(25)20-14-16-6-2-4-9-19(16)26-20/h1-4,6-9,20H,5,10-14H2/t20-/m0/s1
InChIKeyADIOJICURLSMQB-FQEVSTJZSA-N
XLogP2.60
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]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

2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
2,3-dihydro-1-benzofuran-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 119402574
2,3-dihydro-1-benzofuran-2-yl-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263199
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980
2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile
CID 122136948
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 94115032
5-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 91793828
2-[4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 71941545

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 95596053) is 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ADIOJICURLSMQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-15-17-7-1-3-8-18(17)23-10-5-11-24(13-12-23)21(25)20-14-16-6-2-4-9-19(16)26-20/h1-4,6-9,20H,5,10-14H2/t20-/m0/s1.
What are the key properties of 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 95596053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).