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

C20H21ClN4O2 — CID 138594607

IUPAC4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1Nc2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C20H21ClN4O2/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)
InChIKeyKXVJOZBQCTUYNT-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.79
Rot. Bonds1

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

4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 138594607) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID138594607
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESO=C1Nc2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIInChI=1S/C20H21ClN4O2/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)
InChIKeyKXVJOZBQCTUYNT-UHFFFAOYSA-N
XLogP2.79
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594369
4-chloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594363
2-(4,6-dichlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594378
2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594414
2-(4-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594472
6-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594528
4,6-Difluoro-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 138594558
2-[4,6-dichloro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594578
4-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594628
4,6-dichloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594631
6-fluoro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594645
4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
CID 138594667

Frequently Asked Questions

What is the IUPAC name of 4-chloro-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-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 138594607) is 4-chloro-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-chloro-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-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one is O=C1Nc2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2.
What is the InChIKey of 4-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is KXVJOZBQCTUYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/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-chloro-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one?
4-chloro-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 384.87 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-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 138594607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).