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

C22H25N3O4 — CID 92596034

IUPAC8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1ccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-27-16-6-4-15(5-7-16)14-24-9-8-21-23-18-13-20(29-3)19(28-2)12-17(18)22(26)25(21)11-10-24/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyFJFYJDPWUVLAHU-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.48
Rot. Bonds5

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

8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 92596034) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID92596034
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1ccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-27-16-6-4-15(5-7-16)14-24-9-8-21-23-18-13-20(29-3)19(28-2)12-17(18)22(26)25(21)11-10-24/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyFJFYJDPWUVLAHU-UHFFFAOYSA-N
XLogP2.48
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594426
8,9-dimethoxy-3-[(2-propylpyrimidin-5-yl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92590627
3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594433
3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 155901819
12-[(3-methoxyphenyl)methyl]-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92599937
3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 95801039
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
8,9-dimethoxy-3-[3-[(1R)-2-oxocyclohexyl]propanoyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 95801037
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691
12-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-4-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
CID 92563988
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (CID 92596034) is 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is COc1ccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1.
What is the InChIKey of 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is FJFYJDPWUVLAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-16-6-4-15(5-7-16)14-24-9-8-21-23-18-13-20(29-3)19(28-2)12-17(18)22(26)25(21)11-10-24/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 395.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 92596034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).