[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H24ClFN2O5 — CID 108544165

IUPAC[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C22H24ClFN2O5/c1-29-17-12-14(13-18(30-2)20(17)31-3)21(27)25-8-5-9-26(11-10-25)22(28)19-15(23)6-4-7-16(19)24/h4,6-7,12-13H,5,8-11H2,1-3H3
InChIKeyUDKCSHWXRCBWOX-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.49
Rot. Bonds5

About [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 108544165) has the molecular formula C22H24ClFN2O5 and a molecular weight of 450.89 g/mol. Its IUPAC name is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID108544165
Molecular FormulaC22H24ClFN2O5
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C22H24ClFN2O5/c1-29-17-12-14(13-18(30-2)20(17)31-3)21(27)25-8-5-9-26(11-10-25)22(28)19-15(23)6-4-7-16(19)24/h4,6-7,12-13H,5,8-11H2,1-3H3
InChIKeyUDKCSHWXRCBWOX-UHFFFAOYSA-N
XLogP3.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421547
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108547358
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 108544165) is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is UDKCSHWXRCBWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O5/c1-29-17-12-14(13-18(30-2)20(17)31-3)21(27)25-8-5-9-26(11-10-25)22(28)19-15(23)6-4-7-16(19)24/h4,6-7,12-13H,5,8-11H2,1-3H3.
What are the key properties of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 450.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 108544165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).