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

C13H14ClFN4O — CID 166139873

IUPAC4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESCc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H14ClFN4O/c1-8-17-11-9(7-16-12(14)10(11)15)13(18-8)19-3-2-5-20-6-4-19/h7H,2-6H2,1H3
InChIKeyCAHCMGBFPJDIBE-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.35
Rot. Bonds1

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

4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (PubChem CID 166139873) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
PubChem CID166139873
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESCc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H14ClFN4O/c1-8-17-11-9(7-16-12(14)10(11)15)13(18-8)19-3-2-5-20-6-4-19/h7H,2-6H2,1H3
InChIKeyCAHCMGBFPJDIBE-UHFFFAOYSA-N
XLogP2.35
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.35
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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Related Compounds

4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 176594058
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
4-(5,6-dichloro-2-methylpyrimidin-4-yl)morpholine
CID 134511412
(3R)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534628
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
CID 62972939
7-chloro-8-fluoro-2-methoxy-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 164535217
(7S,8S)-8-chloro-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776221
4-(5-bromo-2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 79073002
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one
CID 167468683
1-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164535261
2-tert-butyl-8-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[3.5]nonane
CID 170320347

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (CID 166139873) is 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is Cc1nc(N2CCCOCC2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is CAHCMGBFPJDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c1-8-17-11-9(7-16-12(14)10(11)15)13(18-8)19-3-2-5-20-6-4-19/h7H,2-6H2,1H3.
What are the key properties of 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 296.73 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 166139873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).