(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone

C19H21BrN2O — CID 23765712

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O/c20-18-9-4-8-17(14-18)19(23)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2
InChIKeyJSPUFESISGKQGA-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.80
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone (PubChem CID 23765712) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
PubChem CID23765712
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O/c20-18-9-4-8-17(14-18)19(23)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2
InChIKeyJSPUFESISGKQGA-UHFFFAOYSA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
CID 19289234
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 25335292
[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 23879378
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone (CID 23765712) is (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone?
The InChIKey is JSPUFESISGKQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O/c20-18-9-4-8-17(14-18)19(23)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone has a molecular weight of 373.29 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone is sourced from PubChem (CID 23765712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).