1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C15H18ClFN2O2 — CID 61073381

IUPAC1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H18ClFN2O2/c1-2-14(20)18-6-3-7-19(9-8-18)15(21)12-10-11(16)4-5-13(12)17/h4-5,10H,2-3,6-9H2,1H3
InChIKeyBPFNMEAJTSQGDF-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.56
Rot. Bonds2

About 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 61073381) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID61073381
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H18ClFN2O2/c1-2-14(20)18-6-3-7-19(9-8-18)15(21)12-10-11(16)4-5-13(12)17/h4-5,10H,2-3,6-9H2,1H3
InChIKeyBPFNMEAJTSQGDF-UHFFFAOYSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547420
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55716352
N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 47017216
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 61073381) is 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is BPFNMEAJTSQGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-2-14(20)18-6-3-7-19(9-8-18)15(21)12-10-11(16)4-5-13(12)17/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 312.77 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 61073381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).