4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one

C23H22F2N4O4 — CID 138594365

IUPAC4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(CO)cccc3c(=O)[nH]1)CC2
InChIInChI=1S/C23H22F2N4O4/c24-14-10-16(25)18-17(11-14)29(8-9-30)21(33)23(18)4-6-28(7-5-23)22-26-19-13(12-31)2-1-3-15(19)20(32)27-22/h1-3,10-11,30-31H,4-9,12H2,(H,26,27,32)
InChIKeyFIZPEUZDFIFQMO-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.57
Rot. Bonds4

About 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one

4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594365) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594365
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(CO)cccc3c(=O)[nH]1)CC2
InChIInChI=1S/C23H22F2N4O4/c24-14-10-16(25)18-17(11-14)29(8-9-30)21(33)23(18)4-6-28(7-5-23)22-26-19-13(12-31)2-1-3-15(19)20(32)27-22/h1-3,10-11,30-31H,4-9,12H2,(H,26,27,32)
InChIKeyFIZPEUZDFIFQMO-UHFFFAOYSA-N
XLogP1.57
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-fluoro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
CID 136617678
6-[2-(dimethylamino)ethoxy]-4-fluoro-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 138594987
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
5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one
CID 22931226
2-[4,6-difluoro-1-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138594567
2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594546
N-[2-[4,6-difluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethyl]acetamide
CID 138595170
2-[4-(2-aminoethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 136923010
4-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]piperazine-1-carboxamide
CID 138594208
8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one
CID 169155348
6-fluoro-8-methyl-2-morpholin-4-yl-3H-quinazolin-4-one
CID 164995242
2-(4-amino-4-methylpiperidin-1-yl)-5-(3-fluorophenyl)-6-oxo-1H-pyrimidine-4-carboxamide;hydrochloride
CID 155089560

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one (CID 138594365) is 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one is O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(CO)cccc3c(=O)[nH]1)CC2.
What is the InChIKey of 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is FIZPEUZDFIFQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c24-14-10-16(25)18-17(11-14)29(8-9-30)21(33)23(18)4-6-28(7-5-23)22-26-19-13(12-31)2-1-3-15(19)20(32)27-22/h1-3,10-11,30-31H,4-9,12H2,(H,26,27,32).
What are the key properties of 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one?
4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 456.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-(2-hydroxyethyl)-1'-[8-(hydroxymethyl)-4-oxo-3H-quinazolin-2-yl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).