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

C13H17FN2O — CID 82243404

IUPAC(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CNCCCN1C(=O)c1ccccc1F
InChIInChI=1S/C13H17FN2O/c1-10-9-15-7-4-8-16(10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3
InChIKeyKOKDKQRGDDEUSM-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.65
Rot. Bonds1

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

(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82243404) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82243404
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CNCCCN1C(=O)c1ccccc1F
InChIInChI=1S/C13H17FN2O/c1-10-9-15-7-4-8-16(10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3
InChIKeyKOKDKQRGDDEUSM-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-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82251844
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
(2-iodophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704622
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472703
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone
CID 82242079
2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82244872
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126790047
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone (CID 82243404) is (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone is CC1CNCCCN1C(=O)c1ccccc1F.
What is the InChIKey of (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is KOKDKQRGDDEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10-9-15-7-4-8-16(10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3.
What are the key properties of (2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
(2-fluorophenyl)-(2-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)-(2-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82243404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).