(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone

C21H23ClN2O2 — CID 46422144

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-18-7-8-19-17(13-18)14-20(26-19)21(25)24-10-4-9-23(11-12-24)15-16-5-2-1-3-6-16/h1-3,5-8,13,20H,4,9-12,14-15H2
InChIKeyYKUGBKWSQUUABH-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.38
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 46422144) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID46422144
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-18-7-8-19-17(13-18)14-20(26-19)21(25)24-10-4-9-23(11-12-24)15-16-5-2-1-3-6-16/h1-3,5-8,13,20H,4,9-12,14-15H2
InChIKeyYKUGBKWSQUUABH-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55455781
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 167880133
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95321755
(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46245168
5-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55654534
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224224
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 46422144) is (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone is O=C(C1Cc2cc(Cl)ccc2O1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is YKUGBKWSQUUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-18-7-8-19-17(13-18)14-20(26-19)21(25)24-10-4-9-23(11-12-24)15-16-5-2-1-3-6-16/h1-3,5-8,13,20H,4,9-12,14-15H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 370.88 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 46422144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).