4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane

C12H11ClF2N4O — CID 167468369

IUPAC4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESFc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C12H11ClF2N4O/c13-10-8(14)9-7(6-16-10)11(18-12(15)17-9)19-2-1-4-20-5-3-19/h6H,1-5H2
InChIKeyFOVWNPKINDLFQR-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.18
Rot. Bonds1

About 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane

4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (PubChem CID 167468369) has the molecular formula C12H11ClF2N4O and a molecular weight of 300.70 g/mol. Its IUPAC name is 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
PubChem CID167468369
Molecular FormulaC12H11ClF2N4O
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Name4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESFc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C12H11ClF2N4O/c13-10-8(14)9-7(6-16-10)11(18-12(15)17-9)19-2-1-4-20-5-3-19/h6H,1-5H2
InChIKeyFOVWNPKINDLFQR-UHFFFAOYSA-N
XLogP2.18
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (CID 167468369) is 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is Fc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is FOVWNPKINDLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O/c13-10-8(14)9-7(6-16-10)11(18-12(15)17-9)19-2-1-4-20-5-3-19/h6H,1-5H2.
What are the key properties of 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 300.70 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,8-difluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 167468369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).