(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H25FN2O2 — CID 126774093

IUPAC(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(CC2CCOCC2)CC1
InChIInChI=1S/C18H25FN2O2/c19-17-4-2-16(3-5-17)18(22)21-9-1-8-20(10-11-21)14-15-6-12-23-13-7-15/h2-5,15H,1,6-14H2
InChIKeyGEZUSSBXEFVKIW-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.40
Rot. Bonds3

About (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 126774093) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID126774093
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(CC2CCOCC2)CC1
InChIInChI=1S/C18H25FN2O2/c19-17-4-2-16(3-5-17)18(22)21-9-1-8-20(10-11-21)14-15-6-12-23-13-7-15/h2-5,15H,1,6-14H2
InChIKeyGEZUSSBXEFVKIW-UHFFFAOYSA-N
XLogP2.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95290673
[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95290672
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95751596

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 126774093) is (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(CC2CCOCC2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GEZUSSBXEFVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-17-4-2-16(3-5-17)18(22)21-9-1-8-20(10-11-21)14-15-6-12-23-13-7-15/h2-5,15H,1,6-14H2.
What are the key properties of (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 320.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 126774093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).