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

C19H18F2N2O2 — CID 753113

IUPAC[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H18F2N2O2/c20-16-6-1-4-14(12-16)18(24)22-8-3-9-23(11-10-22)19(25)15-5-2-7-17(21)13-15/h1-2,4-7,12-13H,3,8-11H2
InChIKeyYOVREYNSJCOGAW-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.95
Rot. Bonds2

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

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (PubChem CID 753113) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
PubChem CID753113
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H18F2N2O2/c20-16-6-1-4-14(12-16)18(24)22-8-3-9-23(11-10-22)19(25)15-5-2-7-17(21)13-15/h1-2,4-7,12-13H,3,8-11H2
InChIKeyYOVREYNSJCOGAW-UHFFFAOYSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136547488

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone (CID 753113) is [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is YOVREYNSJCOGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-16-6-1-4-14(12-16)18(24)22-8-3-9-23(11-10-22)19(25)15-5-2-7-17(21)13-15/h1-2,4-7,12-13H,3,8-11H2.
What are the key properties of [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone?
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 344.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 753113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).