(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

C21H23BrN2O4 — CID 108544504

IUPAC(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-27-17-8-4-9-18(28-2)19(17)21(26)24-11-5-10-23(12-13-24)20(25)15-6-3-7-16(22)14-15/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyDTMXPUNXFXTYRZ-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.45
Rot. Bonds4

About (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108544504) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108544504
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-27-17-8-4-9-18(28-2)19(17)21(26)24-11-5-10-23(12-13-24)20(25)15-6-3-7-16(22)14-15/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyDTMXPUNXFXTYRZ-UHFFFAOYSA-N
XLogP3.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 110365155
1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545336
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
(3-bromophenyl)-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 110293154

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108544504) is (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DTMXPUNXFXTYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-27-17-8-4-9-18(28-2)19(17)21(26)24-11-5-10-23(12-13-24)20(25)15-6-3-7-16(22)14-15/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 447.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108544504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).