2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C22H27FN4O2 — CID 155543325

IUPAC2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2
InChIInChI=1S/C22H27FN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29)
InChIKeyJMJMHZKQKKROFG-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.14
Rot. Bonds3

About 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 155543325) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID155543325
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2
InChIInChI=1S/C22H27FN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29)
InChIKeyJMJMHZKQKKROFG-UHFFFAOYSA-N
XLogP2.14
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137701512
2-[4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetonitrile
CID 138594198
4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594627
4-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-morpholin-4-ylspiro[indole-3,4'-piperidine]-2-one
CID 155518184
1-(2,3-Dihydroxypropyl)-4,6-difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 155529963
4,6-Difluoro-1-(2-methoxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 155532179
4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one
CID 155534087
4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(oxetan-3-ylmethyl)spiro[indole-3,4'-piperidine]-2-one
CID 155561438
2-(2-hydroxyethylamino)-5,5-dimethyl-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 1893664
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
CID 138594235
4,6-Difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594242
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-methyl-3H-quinazolin-4-one
CID 138594292

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 155543325) is 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cccc(F)c23)nc2c1CCCC2.
What is the InChIKey of 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is JMJMHZKQKKROFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-16-5-3-7-18-19(16)22(14-27(18)12-13-28)8-10-26(11-9-22)21-24-17-6-2-1-4-15(17)20(29)25-21/h3,5,7,28H,1-2,4,6,8-14H2,(H,24,25,29).
What are the key properties of 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 398.48 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 155543325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).