[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone

C21H22ClFN2O4 — CID 108544564

IUPAC[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H22ClFN2O4/c1-28-16-8-4-9-17(29-2)19(16)21(27)25-11-5-10-24(12-13-25)20(26)18-14(22)6-3-7-15(18)23/h3-4,6-9H,5,10-13H2,1-2H3
InChIKeyIGIVHCZAWZIMQV-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.48
Rot. Bonds4

About [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 108544564) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID108544564
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H22ClFN2O4/c1-28-16-8-4-9-17(29-2)19(16)21(27)25-11-5-10-24(12-13-25)20(26)18-14(22)6-3-7-15(18)23/h3-4,6-9H,5,10-13H2,1-2H3
InChIKeyIGIVHCZAWZIMQV-UHFFFAOYSA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110738791
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 108544564) is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is IGIVHCZAWZIMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-28-16-8-4-9-17(29-2)19(16)21(27)25-11-5-10-24(12-13-25)20(26)18-14(22)6-3-7-15(18)23/h3-4,6-9H,5,10-13H2,1-2H3.
What are the key properties of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 420.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 108544564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).