7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one

C21H14FN3O2 — CID 175826369

IUPAC7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one
SMILESC#Cc1c(F)ccc2cc(O)cc(N3C(=O)c4ncncc4CC34CC4)c12
InChIInChI=1S/C21H14FN3O2/c1-2-15-16(22)4-3-12-7-14(26)8-17(18(12)15)25-20(27)19-13(10-23-11-24-19)9-21(25)5-6-21/h1,3-4,7-8,10-11,26H,5-6,9H2
InChIKeyBSBMWRHSFKNMBX-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.19
Rot. Bonds1

About 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one (PubChem CID 175826369) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one.

Molecular Properties

Compound Name7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one
PubChem CID175826369
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one
SMILESC#Cc1c(F)ccc2cc(O)cc(N3C(=O)c4ncncc4CC34CC4)c12
InChIInChI=1S/C21H14FN3O2/c1-2-15-16(22)4-3-12-7-14(26)8-17(18(12)15)25-20(27)19-13(10-23-11-24-19)9-21(25)5-6-21/h1,3-4,7-8,10-11,26H,5-6,9H2
InChIKeyBSBMWRHSFKNMBX-UHFFFAOYSA-N
XLogP3.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)pyrimido[4,5-d]pyridazin-8-one
CID 175812664
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
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-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
CID 172689934
CID 169184909
CID 169184909
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-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169184904
5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607476
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167179771
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 176735437
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 166550843

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one?
The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one (CID 175826369) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one.
What is the SMILES notation for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one?
The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one is C#Cc1c(F)ccc2cc(O)cc(N3C(=O)c4ncncc4CC34CC4)c12.
What is the InChIKey of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one?
The InChIKey is BSBMWRHSFKNMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2/c1-2-15-16(22)4-3-12-7-14(26)8-17(18(12)15)25-20(27)19-13(10-23-11-24-19)9-21(25)5-6-21/h1,3-4,7-8,10-11,26H,5-6,9H2.
What are the key properties of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one?
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one has a molecular weight of 359.36 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)spiro[5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-8-one is sourced from PubChem (CID 175826369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).