ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one

C17H23FN4O2 — CID 172597651

IUPACethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one
SMILESCC.CCc1nc(C)cc2nc(F)nc(N3CCOC(=O)CC3)c12
InChIInChI=1S/C15H17FN4O2.C2H6/c1-3-10-13-11(8-9(2)17-10)18-15(16)19-14(13)20-5-4-12(21)22-7-6-20;1-2/h8H,3-7H2,1-2H3;1-2H3
InChIKeyBKQILMUSJRWRMO-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.81
Rot. Bonds2

About ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one

ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one (PubChem CID 172597651) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one.

Molecular Properties

Compound Nameethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one
PubChem CID172597651
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Nameethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one
SMILESCC.CCc1nc(C)cc2nc(F)nc(N3CCOC(=O)CC3)c12
InChIInChI=1S/C15H17FN4O2.C2H6/c1-3-10-13-11(8-9(2)17-10)18-15(16)19-14(13)20-5-4-12(21)22-7-6-20;1-2/h8H,3-7H2,1-2H3;1-2H3
InChIKeyBKQILMUSJRWRMO-UHFFFAOYSA-N
XLogP2.81
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one with MolForge

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Related Compounds

4-(2-fluoro-5,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)morpholine
CID 172597684
4-(azepan-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597481
4-(3,3-difluoropiperidin-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597649
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
ethane;4-(2-ethyl-5-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726676
ethane;(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726652
1-[6-ethyl-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]piperidin-4-one
CID 95916514
4-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
CID 146078208
(5,7-dimethyl-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 71837946
N-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-morpholin-4-ylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 71837960
[4-(3-fluoro-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 166291508
4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 60706426

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one?
The IUPAC name of ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one (CID 172597651) is ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one.
What is the SMILES notation for ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one?
The canonical SMILES for ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one is CC.CCc1nc(C)cc2nc(F)nc(N3CCOC(=O)CC3)c12.
What is the InChIKey of ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one?
The InChIKey is BKQILMUSJRWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2.C2H6/c1-3-10-13-11(8-9(2)17-10)18-15(16)19-14(13)20-5-4-12(21)22-7-6-20;1-2/h8H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one?
ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one has a molecular weight of 334.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one is sourced from PubChem (CID 172597651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).