[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C19H19F3N2O2 — CID 70707236

IUPAC[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19F3N2O2/c20-15-5-7-16(8-6-15)23-9-2-10-24(12-11-23)18(25)14-3-1-4-17(13-14)26-19(21)22/h1,3-8,13,19H,2,9-12H2
InChIKeyGOICHZMTBWNNNM-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.78
Rot. Bonds4

About [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70707236) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID70707236
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19F3N2O2/c20-15-5-7-16(8-6-15)23-9-2-10-24(12-11-23)18(25)14-3-1-4-17(13-14)26-19(21)22/h1,3-8,13,19H,2,9-12H2
InChIKeyGOICHZMTBWNNNM-UHFFFAOYSA-N
XLogP3.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 25485334
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
1-[4-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18120080
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 70707236) is [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(OC(F)F)c1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GOICHZMTBWNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-15-5-7-16(8-6-15)23-9-2-10-24(12-11-23)18(25)14-3-1-4-17(13-14)26-19(21)22/h1,3-8,13,19H,2,9-12H2.
What are the key properties of [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 364.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70707236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).