(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone

C23H23ClN2O2 — CID 18157487

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2Cl)o1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23ClN2O2/c24-20-10-5-4-9-19(20)21-11-12-22(28-21)23(27)26-14-6-13-25(15-16-26)17-18-7-2-1-3-8-18/h1-5,7-12H,6,13-17H2
InChIKeyUOJXRQBIQWUNQI-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.95
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone (PubChem CID 18157487) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone
PubChem CID18157487
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2Cl)o1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23ClN2O2/c24-20-10-5-4-9-19(20)21-11-12-22(28-21)23(27)26-14-6-13-25(15-16-26)17-18-7-2-1-3-8-18/h1-5,7-12H,6,13-17H2
InChIKeyUOJXRQBIQWUNQI-UHFFFAOYSA-N
XLogP4.95
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[5-(2-fluorophenyl)furan-2-yl]methanone
CID 18157493
2-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156852
1-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021600
[5-(2-chlorophenyl)furan-2-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56888923
(3S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 119113435
[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 32532166
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[5-(2-chlorophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 18105311
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
2-[4-[5-(2-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39959005
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone (CID 18157487) is (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone?
The InChIKey is UOJXRQBIQWUNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c24-20-10-5-4-9-19(20)21-11-12-22(28-21)23(27)26-14-6-13-25(15-16-26)17-18-7-2-1-3-8-18/h1-5,7-12H,6,13-17H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone has a molecular weight of 394.90 g/mol, XLogP of 4.95, 4 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-(2-chlorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 18157487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).