3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

C21H23N3O4 — CID 92594426

IUPAC3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1ccc(O)cc1)CC3
InChIInChI=1S/C21H23N3O4/c1-27-18-11-16-17(12-19(18)28-2)22-20-7-8-23(9-10-24(20)21(16)26)13-14-3-5-15(25)6-4-14/h3-6,11-12,25H,7-10,13H2,1-2H3
InChIKeyCADBFEWTPFAUJL-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.18
Rot. Bonds4

About 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one

3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 92594426) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID92594426
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1ccc(O)cc1)CC3
InChIInChI=1S/C21H23N3O4/c1-27-18-11-16-17(12-19(18)28-2)22-20-7-8-23(9-10-24(20)21(16)26)13-14-3-5-15(25)6-4-14/h3-6,11-12,25H,7-10,13H2,1-2H3
InChIKeyCADBFEWTPFAUJL-UHFFFAOYSA-N
XLogP2.18
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 92594426) is 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is COc1cc2nc3n(c(=O)c2cc1OC)CCN(Cc1ccc(O)cc1)CC3.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is CADBFEWTPFAUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-18-11-16-17(12-19(18)28-2)22-20-7-8-23(9-10-24(20)21(16)26)13-14-3-5-15(25)6-4-14/h3-6,11-12,25H,7-10,13H2,1-2H3.
What are the key properties of 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 381.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 92594426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).