4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

C21H22N2O4 — CID 17324314

IUPAC4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCOc1cc(C2NC(=O)NC3=C2CCc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H22N2O4/c1-25-16-10-13(11-17(26-2)20(16)27-3)18-15-9-8-12-6-4-5-7-14(12)19(15)23-21(24)22-18/h4-7,10-11,18H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyROUZPPQOFWOTAW-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.42
Rot. Bonds4

About 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 17324314) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID17324314
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESCOc1cc(C2NC(=O)NC3=C2CCc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H22N2O4/c1-25-16-10-13(11-17(26-2)20(16)27-3)18-15-9-8-12-6-4-5-7-14(12)19(15)23-21(24)22-18/h4-7,10-11,18H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyROUZPPQOFWOTAW-UHFFFAOYSA-N
XLogP3.42
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 17324314) is 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is COc1cc(C2NC(=O)NC3=C2CCc2ccccc23)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is ROUZPPQOFWOTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-16-10-13(11-17(26-2)20(16)27-3)18-15-9-8-12-6-4-5-7-14(12)19(15)23-21(24)22-18/h4-7,10-11,18H,8-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 366.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 17324314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).