[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

C23H29BrN2O — CID 23879378

IUPAC[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C23H29BrN2O/c1-23(2,3)20-10-8-19(9-11-20)22(27)26-13-5-12-25(14-15-26)17-18-6-4-7-21(24)16-18/h4,6-11,16H,5,12-15,17H2,1-3H3
InChIKeyFMUKSDWFZRYIRZ-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.09
Rot. Bonds3

About [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 23879378) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID23879378
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(Cc3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C23H29BrN2O/c1-23(2,3)20-10-8-19(9-11-20)22(27)26-13-5-12-25(14-15-26)17-18-6-4-7-21(24)16-18/h4,6-11,16H,5,12-15,17H2,1-3H3
InChIKeyFMUKSDWFZRYIRZ-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (CID 23879378) is [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCCN(Cc3cccc(Br)c3)CC2)cc1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is FMUKSDWFZRYIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-23(2,3)20-10-8-19(9-11-20)22(27)26-13-5-12-25(14-15-26)17-18-6-4-7-21(24)16-18/h4,6-11,16H,5,12-15,17H2,1-3H3.
What are the key properties of [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 429.40 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 23879378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).