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

C13H14ClFN4OS — CID 167468398

IUPAC4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESCSc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H14ClFN4OS/c1-21-13-17-10-8(7-16-11(14)9(10)15)12(18-13)19-3-2-5-20-6-4-19/h7H,2-6H2,1H3
InChIKeyBKINRMFBFDJZFN-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.77
Rot. Bonds2

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

4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (PubChem CID 167468398) has the molecular formula C13H14ClFN4OS and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
PubChem CID167468398
Molecular FormulaC13H14ClFN4OS
Molecular Weight328.80 g/mol
Exact Mass328.06
IUPAC Name4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESCSc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H14ClFN4OS/c1-21-13-17-10-8(7-16-11(14)9(10)15)12(18-13)19-3-2-5-20-6-4-19/h7H,2-6H2,1H3
InChIKeyBKINRMFBFDJZFN-UHFFFAOYSA-N
XLogP2.77
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (CID 167468398) is 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is CSc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is BKINRMFBFDJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4OS/c1-21-13-17-10-8(7-16-11(14)9(10)15)12(18-13)19-3-2-5-20-6-4-19/h7H,2-6H2,1H3.
What are the key properties of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 328.80 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 167468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).