1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one

C17H21ClFN3O2 — CID 126459058

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)N1CCCC1
InChIInChI=1S/C17H21ClFN3O2/c18-15-10-14(19)5-4-13(15)11-21-8-3-9-22(17(21)24)12-16(23)20-6-1-2-7-20/h4-5,10H,1-3,6-9,11-12H2
InChIKeyBOKYUFSPIQXDLU-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one

1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one (PubChem CID 126459058) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one
PubChem CID126459058
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)N1CCCC1
InChIInChI=1S/C17H21ClFN3O2/c18-15-10-14(19)5-4-13(15)11-21-8-3-9-22(17(21)24)12-16(23)20-6-1-2-7-20/h4-5,10H,1-3,6-9,11-12H2
InChIKeyBOKYUFSPIQXDLU-UHFFFAOYSA-N
XLogP2.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one (CID 126459058) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one is O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)N1CCCC1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one?
The InChIKey is BOKYUFSPIQXDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-15-10-14(19)5-4-13(15)11-21-8-3-9-22(17(21)24)12-16(23)20-6-1-2-7-20/h4-5,10H,1-3,6-9,11-12H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one?
1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one has a molecular weight of 353.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 126459058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).