[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride

C15H20BrClN2O — CID 119418098

IUPAC[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC1c1cccc(Br)c1)N1CCCNCC1
InChIInChI=1S/C15H19BrN2O.ClH/c16-12-4-1-3-11(9-12)13-10-14(13)15(19)18-7-2-5-17-6-8-18;/h1,3-4,9,13-14,17H,2,5-8,10H2;1H
InChIKeyCCBJSDCXUTZWTR-UHFFFAOYSA-N
MW359.70 g/mol
LogP2.80
Rot. Bonds2

About [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride

[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119418098) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119418098
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC1c1cccc(Br)c1)N1CCCNCC1
InChIInChI=1S/C15H19BrN2O.ClH/c16-12-4-1-3-11(9-12)13-10-14(13)15(19)18-7-2-5-17-6-8-18;/h1,3-4,9,13-14,17H,2,5-8,10H2;1H
InChIKeyCCBJSDCXUTZWTR-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride 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-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 51893754
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642
2-azaspiro[3.5]nonan-2-yl-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 97347624
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119417577
2-(3-bromophenyl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide
CID 119448623
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119418098) is [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(C1CC1c1cccc(Br)c1)N1CCCNCC1.
What is the InChIKey of [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is CCBJSDCXUTZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O.ClH/c16-12-4-1-3-11(9-12)13-10-14(13)15(19)18-7-2-5-17-6-8-18;/h1,3-4,9,13-14,17H,2,5-8,10H2;1H.
What are the key properties of [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 359.70 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119418098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).