4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane

C14H16ClFN4O2S — CID 170715041

IUPAC4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCCOCC3)c12
InChIInChI=1S/C14H16ClFN4O2S/c1-21-13-8-10(9(16)11(15)18-13)17-14(23-2)19-12(8)20-4-3-6-22-7-5-20/h3-7H2,1-2H3
InChIKeyWGMHORRDAQOKGK-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.77
Rot. Bonds3

About 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane

4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (PubChem CID 170715041) has the molecular formula C14H16ClFN4O2S and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
PubChem CID170715041
Molecular FormulaC14H16ClFN4O2S
Molecular Weight358.83 g/mol
Exact Mass358.07
IUPAC Name4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCCOCC3)c12
InChIInChI=1S/C14H16ClFN4O2S/c1-21-13-8-10(9(16)11(15)18-13)17-14(23-2)19-12(8)20-4-3-6-22-7-5-20/h3-7H2,1-2H3
InChIKeyWGMHORRDAQOKGK-UHFFFAOYSA-N
XLogP2.77
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane with MolForge

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Related Compounds

Tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
4,7-Dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168908143
7-Chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 169184888
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
7-Chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine
CID 169315631
Tert-butyl 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169608494
13-Chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 169610286
7-chloro-8-fluoro-N-methyl-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-5-amine
CID 169658812
4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 169658813
4-(2,7-Dichloro-8-fluoro-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169658815
4-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 169658817
4-(2,7-Dichloro-5-ethoxy-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169658818

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (CID 170715041) is 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is COc1nc(Cl)c(F)c2nc(SC)nc(N3CCCOCC3)c12.
What is the InChIKey of 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is WGMHORRDAQOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2S/c1-21-13-8-10(9(16)11(15)18-13)17-14(23-2)19-12(8)20-4-3-6-22-7-5-20/h3-7H2,1-2H3.
What are the key properties of 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 358.83 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 170715041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).