(6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C21H14N2O2 — CID 919001

IUPAC(6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESO=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1c1ccccc1
InChIInChI=1S/C21H14N2O2/c24-20-16-11-5-4-10-15(16)19-22(14-8-2-1-3-9-14)21(25)17-12-6-7-13-18(17)23(19)20/h1-13,19H/t19-/m0/s1
InChIKeyMUXMMHQBAPZLMA-IBGZPJMESA-N
MW326.36 g/mol
LogP4.01
Rot. Bonds1

About (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

(6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 919001) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name(6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID919001
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name(6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESO=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1c1ccccc1
InChIInChI=1S/C21H14N2O2/c24-20-16-11-5-4-10-15(16)19-22(14-8-2-1-3-9-14)21(25)17-12-6-7-13-18(17)23(19)20/h1-13,19H/t19-/m0/s1
InChIKeyMUXMMHQBAPZLMA-IBGZPJMESA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

U-29409
CID 286701
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
1-Piperidin-1-ylmethyl-1H-indole-2,3-dione
CID 262695
2-(4-Phenylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 4793207
3-(4-Methylphenyl)-2-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4052597
N-[4-(1-benzoylpiperidin-4-yl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57510023
3-benzyl-2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3817031
6-Hydroxy-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione
CID 3238645
1-[(naphthalen-2-ylamino)methyl]-2,3-dihydro-1H-indole-2,3-dione
CID 2731126
1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2,4(1H,3H)-quinazolinedione
CID 19087731
2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-isoindole-1,3-dione
CID 14162477
1-[(E)-6-(3,4-dihydro-1H-isoquinolin-2-yl)hex-3-enyl]-3H-indol-2-one
CID 102364516

Frequently Asked Questions

What is the IUPAC name of (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 919001) is (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is O=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1c1ccccc1.
What is the InChIKey of (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is MUXMMHQBAPZLMA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H14N2O2/c24-20-16-11-5-4-10-15(16)19-22(14-8-2-1-3-9-14)21(25)17-12-6-7-13-18(17)23(19)20/h1-13,19H/t19-/m0/s1.
What are the key properties of (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
(6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 326.36 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6-phenyl-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 919001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).