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

C19H18ClFN2O2 — CID 36615888

IUPAC[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C19H18ClFN2O2/c20-15-7-8-17(21)16(13-15)19(25)23-10-4-9-22(11-12-23)18(24)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
InChIKeyMRRCGQUTFFVVJJ-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.47
Rot. Bonds2

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

[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 36615888) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID36615888
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C19H18ClFN2O2/c20-15-7-8-17(21)16(13-15)19(25)23-10-4-9-22(11-12-23)18(24)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
InChIKeyMRRCGQUTFFVVJJ-UHFFFAOYSA-N
XLogP3.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
[4-[4-(2,5-difluorobenzoyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 166198252
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 55716697
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 46478996
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55849147
(3-anilinopiperidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 45192484
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 36615888) is [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is MRRCGQUTFFVVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c20-15-7-8-17(21)16(13-15)19(25)23-10-4-9-22(11-12-23)18(24)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 360.82 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 36615888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).