4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane

C13H13Cl2FN4O2 — CID 176594142

IUPAC4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane
SMILESCOC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C13H13Cl2FN4O2/c1-21-7-5-20(2-3-22-6-7)12-8-4-17-11(14)9(16)10(8)18-13(15)19-12/h4,7H,2-3,5-6H2,1H3
InChIKeyJXJAVULAXLCHKD-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.32
Rot. Bonds2

About 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane

4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane (PubChem CID 176594142) has the molecular formula C13H13Cl2FN4O2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane.

Molecular Properties

Compound Name4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane
PubChem CID176594142
Molecular FormulaC13H13Cl2FN4O2
Molecular Weight347.18 g/mol
Exact Mass346.04
IUPAC Name4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane
SMILESCOC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C13H13Cl2FN4O2/c1-21-7-5-20(2-3-22-6-7)12-8-4-17-11(14)9(16)10(8)18-13(15)19-12/h4,7H,2-3,5-6H2,1H3
InChIKeyJXJAVULAXLCHKD-UHFFFAOYSA-N
XLogP2.32
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.32
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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Related Compounds

2,7-Dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 154643976
4,7-Dichloro-8-fluoro-2-methylpyrido[4,3-D]pyrimidine
CID 154644407
7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629906
7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629954
7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155630280
2,7-Dichloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidine
CID 156125372
2,7-Dichloro-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 164534264
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylazepan-3-ol
CID 164534310
(3R)-1-[7-chloro-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534336
(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534367
2,7-dichloro-8-fluoro-4-[(3R)-3-methyl-3-(oxan-2-yloxy)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 164534461
Tert-butyl-[[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methoxy]-diphenylsilane
CID 164534493

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane?
The IUPAC name of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane (CID 176594142) is 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane.
What is the SMILES notation for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane?
The canonical SMILES for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane is COC1COCCN(c2nc(Cl)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane?
The InChIKey is JXJAVULAXLCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O2/c1-21-7-5-20(2-3-22-6-7)12-8-4-17-11(14)9(16)10(8)18-13(15)19-12/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane?
4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane has a molecular weight of 347.18 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-methoxy-1,4-oxazepane is sourced from PubChem (CID 176594142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).