2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one

C16H15ClF2N2O2 — CID 129165325

IUPAC2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one
SMILESCC(c1c(F)ccc(Cl)c1F)N1CCn2cc(O)c(=O)cc2C1
InChIInChI=1S/C16H15ClF2N2O2/c1-9(15-12(18)3-2-11(17)16(15)19)20-4-5-21-8-14(23)13(22)6-10(21)7-20/h2-3,6,8-9,23H,4-5,7H2,1H3
InChIKeyPKGLQYSWBDHQEE-UHFFFAOYSA-N
MW340.76 g/mol
LogP3.06
Rot. Bonds2

About 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one

2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one (PubChem CID 129165325) has the molecular formula C16H15ClF2N2O2 and a molecular weight of 340.76 g/mol. Its IUPAC name is 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one
PubChem CID129165325
Molecular FormulaC16H15ClF2N2O2
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one
SMILESCC(c1c(F)ccc(Cl)c1F)N1CCn2cc(O)c(=O)cc2C1
InChIInChI=1S/C16H15ClF2N2O2/c1-9(15-12(18)3-2-11(17)16(15)19)20-4-5-21-8-14(23)13(22)6-10(21)7-20/h2-3,6,8-9,23H,4-5,7H2,1H3
InChIKeyPKGLQYSWBDHQEE-UHFFFAOYSA-N
XLogP3.06
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one?
The IUPAC name of 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one (CID 129165325) is 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one.
What is the SMILES notation for 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one?
The canonical SMILES for 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one is CC(c1c(F)ccc(Cl)c1F)N1CCn2cc(O)c(=O)cc2C1.
What is the InChIKey of 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one?
The InChIKey is PKGLQYSWBDHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O2/c1-9(15-12(18)3-2-11(17)16(15)19)20-4-5-21-8-14(23)13(22)6-10(21)7-20/h2-3,6,8-9,23H,4-5,7H2,1H3.
What are the key properties of 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one?
2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one has a molecular weight of 340.76 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2,6-difluorophenyl)ethyl]-7-hydroxy-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one is sourced from PubChem (CID 129165325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).