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

C14H16ClFN4O3 — CID 164535056

IUPAC4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
SMILESCOc1nc(N2CCOCC(C)(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4O3/c1-14(21)6-20(3-4-23-7-14)12-8-5-17-11(15)9(16)10(8)18-13(19-12)22-2/h5,21H,3-4,6-7H2,1-2H3
InChIKeyQGHDMRRELLXWFL-UHFFFAOYSA-N
MW342.76 g/mol
LogP1.41
Rot. Bonds2

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

4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol (PubChem CID 164535056) has the molecular formula C14H16ClFN4O3 and a molecular weight of 342.76 g/mol. Its IUPAC name is 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
PubChem CID164535056
Molecular FormulaC14H16ClFN4O3
Molecular Weight342.76 g/mol
Exact Mass342.09
IUPAC Name4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol
SMILESCOc1nc(N2CCOCC(C)(O)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4O3/c1-14(21)6-20(3-4-23-7-14)12-8-5-17-11(15)9(16)10(8)18-13(19-12)22-2/h5,21H,3-4,6-7H2,1-2H3
InChIKeyQGHDMRRELLXWFL-UHFFFAOYSA-N
XLogP1.41
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
[3-[2-(2-Azidoethoxy)-7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 156125459
(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
1-(2,7-Dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 164534531
1-[7-Chloro-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534543
1-(7-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164534563

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol (CID 164535056) is 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol is COc1nc(N2CCOCC(C)(O)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is QGHDMRRELLXWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O3/c1-14(21)6-20(3-4-23-7-14)12-8-5-17-11(15)9(16)10(8)18-13(19-12)22-2/h5,21H,3-4,6-7H2,1-2H3.
What are the key properties of 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol?
4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 342.76 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 164535056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).