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

C20H21FN4O2 — CID 138594628

IUPAC4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1Nc2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C20H21FN4O2/c21-13-5-3-7-15-16(13)20(18(27)22-15)8-10-25(11-9-20)19-23-14-6-2-1-4-12(14)17(26)24-19/h3,5,7H,1-2,4,6,8-11H2,(H,22,27)(H,23,24,26)
InChIKeyITFXLHSJWDBGLD-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.28
Rot. Bonds1

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

4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 138594628) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID138594628
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1Nc2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C20H21FN4O2/c21-13-5-3-7-15-16(13)20(18(27)22-15)8-10-25(11-9-20)19-23-14-6-2-1-4-12(14)17(26)24-19/h3,5,7H,1-2,4,6,8-11H2,(H,22,27)(H,23,24,26)
InChIKeyITFXLHSJWDBGLD-UHFFFAOYSA-N
XLogP2.28
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 138594628) is 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is O=C1Nc2cccc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2.
What is the InChIKey of 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is ITFXLHSJWDBGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-13-5-3-7-15-16(13)20(18(27)22-15)8-10-25(11-9-20)19-23-14-6-2-1-4-12(14)17(26)24-19/h3,5,7H,1-2,4,6,8-11H2,(H,22,27)(H,23,24,26).
What are the key properties of 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 368.41 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).