2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C18H22N4O — CID 166596142

IUPAC2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCn1c(/C=C/C2NC(=O)C3CCCCC3N2)nc2ccccc21
InChIInChI=1S/C18H22N4O/c1-22-15-9-5-4-8-14(15)20-17(22)11-10-16-19-13-7-3-2-6-12(13)18(23)21-16/h4-5,8-13,16,19H,2-3,6-7H2,1H3,(H,21,23)/b11-10+
InChIKeyQRCQMMFFRRMUCT-ZHACJKMWSA-N
MW310.40 g/mol
LogP2.19
Rot. Bonds2

About 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 166596142) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID166596142
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCn1c(/C=C/C2NC(=O)C3CCCCC3N2)nc2ccccc21
InChIInChI=1S/C18H22N4O/c1-22-15-9-5-4-8-14(15)20-17(22)11-10-16-19-13-7-3-2-6-12(13)18(23)21-16/h4-5,8-13,16,19H,2-3,6-7H2,1H3,(H,21,23)/b11-10+
InChIKeyQRCQMMFFRRMUCT-ZHACJKMWSA-N
XLogP2.19
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 166596142) is 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is Cn1c(/C=C/C2NC(=O)C3CCCCC3N2)nc2ccccc21.
What is the InChIKey of 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is QRCQMMFFRRMUCT-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22N4O/c1-22-15-9-5-4-8-14(15)20-17(22)11-10-16-19-13-7-3-2-6-12(13)18(23)21-16/h4-5,8-13,16,19H,2-3,6-7H2,1H3,(H,21,23)/b11-10+.
What are the key properties of 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 310.40 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 166596142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).