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

C19H16Cl3FN2O2 — CID 108547426

IUPAC[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H16Cl3FN2O2/c20-12-5-6-14(21)13(11-12)18(26)24-7-2-8-25(10-9-24)19(27)17-15(22)3-1-4-16(17)23/h1,3-6,11H,2,7-10H2
InChIKeyFVRRYBCDJMVYDZ-UHFFFAOYSA-N
MW429.71 g/mol
LogP4.77
Rot. Bonds2

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

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone (PubChem CID 108547426) has the molecular formula C19H16Cl3FN2O2 and a molecular weight of 429.71 g/mol. Its IUPAC name is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
PubChem CID108547426
Molecular FormulaC19H16Cl3FN2O2
Molecular Weight429.71 g/mol
Exact Mass428.03
IUPAC Name[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H16Cl3FN2O2/c20-12-5-6-14(21)13(11-12)18(26)24-7-2-8-25(10-9-24)19(27)17-15(22)3-1-4-16(17)23/h1,3-6,11H,2,7-10H2
InChIKeyFVRRYBCDJMVYDZ-UHFFFAOYSA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.71
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(2-chloro-6-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110738791
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 108537079

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone?
The IUPAC name of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone (CID 108547426) is [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone.
What is the SMILES notation for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone?
The canonical SMILES for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone is O=C(c1cc(Cl)ccc1Cl)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone?
The InChIKey is FVRRYBCDJMVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN2O2/c20-12-5-6-14(21)13(11-12)18(26)24-7-2-8-25(10-9-24)19(27)17-15(22)3-1-4-16(17)23/h1,3-6,11H,2,7-10H2.
What are the key properties of [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone?
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone has a molecular weight of 429.71 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone is sourced from PubChem (CID 108547426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).