4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

C13H15Cl2FN4O2 — CID 178016902

IUPAC4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCN1c2c(cnc(Cl)c2F)C(N2CCOCC(O)C2)=NC1Cl
InChIInChI=1S/C13H15Cl2FN4O2/c1-19-10-8(4-17-11(14)9(10)16)12(18-13(19)15)20-2-3-22-6-7(21)5-20/h4,7,13,21H,2-3,5-6H2,1H3
InChIKeyZGIZZKULKFOGCW-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.29
Rot. Bonds

About 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol (PubChem CID 178016902) has the molecular formula C13H15Cl2FN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
PubChem CID178016902
Molecular FormulaC13H15Cl2FN4O2
Molecular Weight349.19 g/mol
Exact Mass348.06
IUPAC Name4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCN1c2c(cnc(Cl)c2F)C(N2CCOCC(O)C2)=NC1Cl
InChIInChI=1S/C13H15Cl2FN4O2/c1-19-10-8(4-17-11(14)9(10)16)12(18-13(19)15)20-2-3-22-6-7(21)5-20/h4,7,13,21H,2-3,5-6H2,1H3
InChIKeyZGIZZKULKFOGCW-UHFFFAOYSA-N
XLogP1.29
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
CID 169659164
(S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 171613106
(6S)-4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 171613284
(6S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
CID 171613346
4-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 176594104
4-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane
CID 176594142
7-chloro-4-(5,5-dihydroxy-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950829
7-chloro-8-fluoro-4-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951749
4-(7-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol
CID 177756353
4-(7-Chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
CID 164535056
7-chloro-4-(8-chloro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl)-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176950956
7-chloro-4-[(1R,7S,8R)-8-chloro-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 176951213

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol (CID 178016902) is 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol is CN1c2c(cnc(Cl)c2F)C(N2CCOCC(O)C2)=NC1Cl.
What is the InChIKey of 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
The InChIKey is ZGIZZKULKFOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN4O2/c1-19-10-8(4-17-11(14)9(10)16)12(18-13(19)15)20-2-3-22-6-7(21)5-20/h4,7,13,21H,2-3,5-6H2,1H3.
What are the key properties of 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol?
4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol has a molecular weight of 349.19 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-8-fluoro-1-methyl-2H-pyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 178016902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).