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

C21H23FN2O4 — CID 108544554

IUPAC[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN2O4/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
InChIKeyHXQBYKRSBGQNSB-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.83
Rot. Bonds4

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

[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (PubChem CID 108544554) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
PubChem CID108544554
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN2O4/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
InChIKeyHXQBYKRSBGQNSB-UHFFFAOYSA-N
XLogP2.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
(3-fluorophenyl)-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802324
(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
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-3-fluorobenzamide
CID 108557453
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 110365155
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (CID 108544554) is [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is HXQBYKRSBGQNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/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 [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 386.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 108544554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).