2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C27H29F2N5O — CID 138594546

IUPAC2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESNc1cccc(CN2CC3(CCN(c4nc5c(c(=O)[nH]4)CCCC5)CC3)c3c(F)cc(F)cc32)c1
InChIInChI=1S/C27H29F2N5O/c28-18-13-21(29)24-23(14-18)34(15-17-4-3-5-19(30)12-17)16-27(24)8-10-33(11-9-27)26-31-22-7-2-1-6-20(22)25(35)32-26/h3-5,12-14H,1-2,6-11,15-16,30H2,(H,31,32,35)
InChIKeyCWRUXVXTMYOMPM-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.07
Rot. Bonds3

About 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 138594546) has the molecular formula C27H29F2N5O and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID138594546
Molecular FormulaC27H29F2N5O
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESNc1cccc(CN2CC3(CCN(c4nc5c(c(=O)[nH]4)CCCC5)CC3)c3c(F)cc(F)cc32)c1
InChIInChI=1S/C27H29F2N5O/c28-18-13-21(29)24-23(14-18)34(15-17-4-3-5-19(30)12-17)16-27(24)8-10-33(11-9-27)26-31-22-7-2-1-6-20(22)25(35)32-26/h3-5,12-14H,1-2,6-11,15-16,30H2,(H,31,32,35)
InChIKeyCWRUXVXTMYOMPM-UHFFFAOYSA-N
XLogP4.07
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-[4,6-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
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-(pyrrolidin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146647694
2-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594791
2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 162039498
1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-1-(3-piperidin-1-ylpropyl)spiro[2H-indole-3,4'-piperidine]-6-carboxamide
CID 138594696
N-methyl-2-[1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetamide
CID 146648518
2-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594712
7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136673329
2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 138594297
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135644892

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 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) is 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is Nc1cccc(CN2CC3(CCN(c4nc5c(c(=O)[nH]4)CCCC5)CC3)c3c(F)cc(F)cc32)c1.
What is the InChIKey of 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is CWRUXVXTMYOMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O/c28-18-13-21(29)24-23(14-18)34(15-17-4-3-5-19(30)12-17)16-27(24)8-10-33(11-9-27)26-31-22-7-2-1-6-20(22)25(35)32-26/h3-5,12-14H,1-2,6-11,15-16,30H2,(H,31,32,35).
What are the key properties of 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 477.56 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-aminophenyl)methyl]-4,6-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 138594546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).