3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one

C23H24N4O — CID 71913016

IUPAC3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
SMILESCC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2NC32CCCC2)cc1
InChIInChI=1S/C23H24N4O/c1-15(2)16-9-11-17(12-10-16)20-22(28)24-21-18-7-3-4-8-19(18)25-23(27(21)26-20)13-5-6-14-23/h3-4,7-12,15,25H,5-6,13-14H2,1-2H3
InChIKeyNKXLKNZDKVCARN-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.75
Rot. Bonds2

About 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one

3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one (PubChem CID 71913016) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
PubChem CID71913016
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
SMILESCC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2NC32CCCC2)cc1
InChIInChI=1S/C23H24N4O/c1-15(2)16-9-11-17(12-10-16)20-22(28)24-21-18-7-3-4-8-19(18)25-23(27(21)26-20)13-5-6-14-23/h3-4,7-12,15,25H,5-6,13-14H2,1-2H3
InChIKeyNKXLKNZDKVCARN-UHFFFAOYSA-N
XLogP4.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
The IUPAC name of 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one (CID 71913016) is 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
The canonical SMILES for 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one is CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2NC32CCCC2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
The InChIKey is NKXLKNZDKVCARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-15(2)16-9-11-17(12-10-16)20-22(28)24-21-18-7-3-4-8-19(18)25-23(27(21)26-20)13-5-6-14-23/h3-4,7-12,15,25H,5-6,13-14H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one has a molecular weight of 372.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one is sourced from PubChem (CID 71913016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).