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

C19H20ClN5O4 — CID 95801039

IUPAC3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)Cn1cc(Cl)cn1)CC3
InChIInChI=1S/C19H20ClN5O4/c1-28-15-7-13-14(8-16(15)29-2)22-17-3-4-23(5-6-25(17)19(13)27)18(26)11-24-10-12(20)9-21-24/h7-10H,3-6,11H2,1-2H3
InChIKeyZHJQQWPLHATTPE-UHFFFAOYSA-N
MW417.85 g/mol
LogP1.35
Rot. Bonds4

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

3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one (PubChem CID 95801039) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
PubChem CID95801039
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)Cn1cc(Cl)cn1)CC3
InChIInChI=1S/C19H20ClN5O4/c1-28-15-7-13-14(8-16(15)29-2)22-17-3-4-23(5-6-25(17)19(13)27)18(26)11-24-10-12(20)9-21-24/h7-10H,3-6,11H2,1-2H3
InChIKeyZHJQQWPLHATTPE-UHFFFAOYSA-N
XLogP1.35
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(4-hydroxyphenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594426
3-[(3R)-1,1-dioxothiolane-3-carbonyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 95801035
8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92596034
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
2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 125011182
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one
CID 29135161
3-(4-chloropyrazol-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70752053
3-(1-ethyl-3-methylpyrazole-4-carbonyl)-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 95808296
2-[(4-chloropyrazol-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 47807195
9-[2-(4-chloropyrazol-1-yl)acetyl]-1-oxa-9-azaspiro[4.5]decan-2-one
CID 132648851

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The IUPAC name of 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) is 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The canonical SMILES for 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is COc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)Cn1cc(Cl)cn1)CC3.
What is the InChIKey of 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
The InChIKey is ZHJQQWPLHATTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-28-15-7-13-14(8-16(15)29-2)22-17-3-4-23(5-6-25(17)19(13)27)18(26)11-24-10-12(20)9-21-24/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one?
3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one has a molecular weight of 417.85 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloropyrazol-1-yl)acetyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one is sourced from PubChem (CID 95801039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).