8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium

C21H17N2O+ — CID 21342898

IUPAC8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium
SMILESCc1cccc2c1OC1N2c2ccccc2C=[N+]1c1ccccc1
InChIInChI=1S/C21H17N2O/c1-15-8-7-13-19-20(15)24-21-22(17-10-3-2-4-11-17)14-16-9-5-6-12-18(16)23(19)21/h2-14,21H,1H3/q+1
InChIKeyBNQVSOVAWMJCGN-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.59
Rot. Bonds1

About 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium

8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium (PubChem CID 21342898) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium.

Molecular Properties

Compound Name8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium
PubChem CID21342898
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium
SMILESCc1cccc2c1OC1N2c2ccccc2C=[N+]1c1ccccc1
InChIInChI=1S/C21H17N2O/c1-15-8-7-13-19-20(15)24-21-22(17-10-3-2-4-11-17)14-16-9-5-6-12-18(16)23(19)21/h2-14,21H,1H3/q+1
InChIKeyBNQVSOVAWMJCGN-UHFFFAOYSA-N
XLogP4.59
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-methyl-3-phenyl-1,2,3-benzodioxazin-3-ium
CID 58615868
2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium
CID 158529197
[(2S)-4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 58765444
2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid
CID 14234703
(2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
CID 59909163
(E)-4-(8-methyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)-4-oxobut-2-enoic acid
CID 24738421
methane;(2R)-2-(methoxymethyl)-4,8-dimethyl-2,3-dihydro-1,4-benzoxazine
CID 157326649
1,8-dimethyl-1,3-diphenyl-2H-quinazoline-1,3-diium
CID 21342209
benzene;1,2-xylene
CID 161464493
5-(2-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777238
1,5,6,10-tetramethylphenazine
CID 20660475
2,6-dimethylphenolate phenoxide
CID 161319197

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium?
The IUPAC name of 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium (CID 21342898) is 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium.
What is the SMILES notation for 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium?
The canonical SMILES for 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium is Cc1cccc2c1OC1N2c2ccccc2C=[N+]1c1ccccc1.
What is the InChIKey of 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium?
The InChIKey is BNQVSOVAWMJCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-15-8-7-13-19-20(15)24-21-22(17-10-3-2-4-11-17)14-16-9-5-6-12-18(16)23(19)21/h2-14,21H,1H3/q+1.
What are the key properties of 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium?
8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium has a molecular weight of 313.38 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-phenyl-6aH-[1,3]benzoxazolo[3,2-a]quinazolin-6-ium is sourced from PubChem (CID 21342898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).