(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone

C13H17FN2O — CID 82243413

IUPAC(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccccc2F)CCN1
InChIInChI=1S/C13H17FN2O/c1-10-6-8-16(9-7-15-10)13(17)11-4-2-3-5-12(11)14/h2-5,10,15H,6-9H2,1H3
InChIKeyVZLLGGUPKCJGEY-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.65
Rot. Bonds1

About (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone

(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82243413) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82243413
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccccc2F)CCN1
InChIInChI=1S/C13H17FN2O/c1-10-6-8-16(9-7-15-10)13(17)11-4-2-3-5-12(11)14/h2-5,10,15H,6-9H2,1H3
InChIKeyVZLLGGUPKCJGEY-UHFFFAOYSA-N
XLogP1.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
1-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 33464627
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
[4-(1-cyclopropylethyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110708758
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
4-(2-fluorobenzoyl)piperazine-1-carbohydrazide
CID 82304393
N-[1-(2-fluorobenzoyl)piperidin-4-yl]morpholine-3-carboxamide
CID 119710946
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone (CID 82243413) is (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone is CC1CCN(C(=O)c2ccccc2F)CCN1.
What is the InChIKey of (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is VZLLGGUPKCJGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10-6-8-16(9-7-15-10)13(17)11-4-2-3-5-12(11)14/h2-5,10,15H,6-9H2,1H3.
What are the key properties of (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 236.29 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82243413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).