2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane

C15H18ClFN4O2 — CID 178101246

IUPAC2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane
SMILESCC.O=c1[nH]cc2c(N3CCOCC4CC43)nc(Cl)nc2c1F
InChIInChI=1S/C13H12ClFN4O2.C2H6/c14-13-17-10-7(4-16-12(20)9(10)15)11(18-13)19-1-2-21-5-6-3-8(6)19;1-2/h4,6,8H,1-3,5H2,(H,16,20);1-2H3
InChIKeyWVSRBWUUWWJUOV-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.36
Rot. Bonds1

About 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane

2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane (PubChem CID 178101246) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane
PubChem CID178101246
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane
SMILESCC.O=c1[nH]cc2c(N3CCOCC4CC43)nc(Cl)nc2c1F
InChIInChI=1S/C13H12ClFN4O2.C2H6/c14-13-17-10-7(4-16-12(20)9(10)15)11(18-13)19-1-2-21-5-6-3-8(6)19;1-2/h4,6,8H,1-3,5H2,(H,16,20);1-2H3
InChIKeyWVSRBWUUWWJUOV-UHFFFAOYSA-N
XLogP2.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane with MolForge

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Related Compounds

2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
(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
(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101600
[(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)morpholin-3-yl]methanol
CID 87758454
(1R,7S,8R)-2-(2,7-dichloro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 177267548
(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
CID 172556442
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
CID 176951651
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
5-chloro-2-(4-chloro-1,3-thiazol-5-yl)-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 137317117

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane?
The IUPAC name of 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane (CID 178101246) is 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane.
What is the SMILES notation for 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane?
The canonical SMILES for 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane is CC.O=c1[nH]cc2c(N3CCOCC4CC43)nc(Cl)nc2c1F.
What is the InChIKey of 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane?
The InChIKey is WVSRBWUUWWJUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2.C2H6/c14-13-17-10-7(4-16-12(20)9(10)15)11(18-13)19-1-2-21-5-6-3-8(6)19;1-2/h4,6,8H,1-3,5H2,(H,16,20);1-2H3.
What are the key properties of 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane?
2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane has a molecular weight of 340.79 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-fluoro-4-(5-oxa-2-azabicyclo[5.1.0]octan-2-yl)-6H-pyrido[4,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 178101246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).