7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one

C18H9FN4O2 — CID 175812664

IUPAC7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-n3ncc4cncnc4c3=O)c12
InChIInChI=1S/C18H9FN4O2/c1-2-13-14(19)4-3-10-5-12(24)6-15(16(10)13)23-18(25)17-11(8-22-23)7-20-9-21-17/h1,3-9,24H
InChIKeyPYNFUWWJAKTOMV-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.15
Rot. Bonds1

About 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one (PubChem CID 175812664) has the molecular formula C18H9FN4O2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

Compound Name7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
PubChem CID175812664
Molecular FormulaC18H9FN4O2
Molecular Weight332.29 g/mol
Exact Mass332.07
IUPAC Name7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-n3ncc4cncnc4c3=O)c12
InChIInChI=1S/C18H9FN4O2/c1-2-13-14(19)4-3-10-5-12(24)6-15(16(10)13)23-18(25)17-11(8-22-23)7-20-9-21-17/h1,3-9,24H
InChIKeyPYNFUWWJAKTOMV-UHFFFAOYSA-N
XLogP2.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one
CID 175826369
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812661
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 167241229
4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one
CID 177203321
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607233
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
CID 175839598
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175826317
2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one
CID 175888601
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
CID 170956403
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170956660
ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-methyl-4-(2,3,6,7-tetrahydroazepin-1-yl)-1,2-dihydropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171786136

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one (CID 175812664) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one is C#Cc1c(F)ccc2cc(O)cc(-n3ncc4cncnc4c3=O)c12.
What is the InChIKey of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?
The InChIKey is PYNFUWWJAKTOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FN4O2/c1-2-13-14(19)4-3-10-5-12(24)6-15(16(10)13)23-18(25)17-11(8-22-23)7-20-9-21-17/h1,3-9,24H.
What are the key properties of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one?
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 332.29 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 175812664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).