(2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H16ClFN2O — CID 17127018

IUPAC(2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O/c1-16-6-3-7-17(9-8-16)13(18)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-9H2,1H3
InChIKeyNJDIEIORNWTNLS-UHFFFAOYSA-N
MW270.73 g/mol
LogP2.26
Rot. Bonds1

About (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 17127018) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID17127018
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C13H16ClFN2O/c1-16-6-3-7-17(9-8-16)13(18)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-9H2,1H3
InChIKeyNJDIEIORNWTNLS-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 17127018) is (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NJDIEIORNWTNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-16-6-3-7-17(9-8-16)13(18)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-9H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 270.73 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 17127018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).