8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one

C21H25N3O2 — CID 71720837

IUPAC8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one
SMILESC=CCNc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OC)ccc1-2
InChIInChI=1S/C21H25N3O2/c1-6-10-22-20-23-18-16-9-8-15(26-5)12-14(16)13-21(3,4)17(18)19(25)24(20)11-7-2/h6-9,12H,1-2,10-11,13H2,3-5H3,(H,22,23)
InChIKeyHCVDILILUCAWLD-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.54
Rot. Bonds6

About 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one

8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one (PubChem CID 71720837) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one
PubChem CID71720837
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one
SMILESC=CCNc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OC)ccc1-2
InChIInChI=1S/C21H25N3O2/c1-6-10-22-20-23-18-16-9-8-15(26-5)12-14(16)13-21(3,4)17(18)19(25)24(20)11-7-2/h6-9,12H,1-2,10-11,13H2,3-5H3,(H,22,23)
InChIKeyHCVDILILUCAWLD-UHFFFAOYSA-N
XLogP3.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one (CID 71720837) is 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one is C=CCNc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OC)ccc1-2.
What is the InChIKey of 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one?
The InChIKey is HCVDILILUCAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-6-10-22-20-23-18-16-9-8-15(26-5)12-14(16)13-21(3,4)17(18)19(25)24(20)11-7-2/h6-9,12H,1-2,10-11,13H2,3-5H3,(H,22,23).
What are the key properties of 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one?
8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one has a molecular weight of 351.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5,5-dimethyl-3-prop-2-enyl-2-(prop-2-enylamino)-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 71720837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).