(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone

C20H21BrN2O2 — CID 38462694

IUPAC(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C20H21BrN2O2/c1-15-5-2-6-16(13-15)19(24)22-9-4-10-23(12-11-22)20(25)17-7-3-8-18(21)14-17/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyXXNQNIWCUHKVLZ-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.75
Rot. Bonds2

About (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone

(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 38462694) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID38462694
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C20H21BrN2O2/c1-15-5-2-6-16(13-15)19(24)22-9-4-10-23(12-11-22)20(25)17-7-3-8-18(21)14-17/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyXXNQNIWCUHKVLZ-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545336
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 38462694) is (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(Br)c3)CC2)c1.
What is the InChIKey of (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XXNQNIWCUHKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-15-5-2-6-16(13-15)19(24)22-9-4-10-23(12-11-22)20(25)17-7-3-8-18(21)14-17/h2-3,5-8,13-14H,4,9-12H2,1H3.
What are the key properties of (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 401.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).