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

C22H24F2N4O3 — CID 138594952

IUPAC4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C22H24F2N4O3/c23-13-11-15(24)18-17(12-13)28(9-10-29)20(31)22(18)5-7-27(8-6-22)21-25-16-4-2-1-3-14(16)19(30)26-21/h11-12,29H,1-10H2,(H,25,26,30)
InChIKeyPQGLPXUXVBAMGX-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.80
Rot. Bonds3

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

4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594952) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594952
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C22H24F2N4O3/c23-13-11-15(24)18-17(12-13)28(9-10-29)20(31)22(18)5-7-27(8-6-22)21-25-16-4-2-1-3-14(16)19(30)26-21/h11-12,29H,1-10H2,(H,25,26,30)
InChIKeyPQGLPXUXVBAMGX-UHFFFAOYSA-N
XLogP1.80
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594194
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-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594570
4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594627
4,6-Difluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-1-(methylsulfonylmethyl)spiro[indole-3,4'-piperidine]-2-one
CID 155515281
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-Fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-piperidin-1-ylspiro[indole-3,4'-piperidine]-2-one
CID 155532717
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

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594952) is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one is O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2.
What is the InChIKey of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is PQGLPXUXVBAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c23-13-11-15(24)18-17(12-13)28(9-10-29)20(31)22(18)5-7-27(8-6-22)21-25-16-4-2-1-3-14(16)19(30)26-21/h11-12,29H,1-10H2,(H,25,26,30).
What are the key properties of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?
4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 430.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).