7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one

C15H12Cl2N4O — CID 170427190

IUPAC7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one
SMILESO=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CCN1
InChIInChI=1S/C15H12Cl2N4O/c16-10-2-1-9-13(8-5-19-20-6-8)11-3-4-18-12(22)7-21(11)15(9)14(10)17/h1-2,5-6H,3-4,7H2,(H,18,22)(H,19,20)
InChIKeyXORGMJLOVCOJKE-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.01
Rot. Bonds1

About 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one

7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one (PubChem CID 170427190) has the molecular formula C15H12Cl2N4O and a molecular weight of 335.19 g/mol. Its IUPAC name is 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one.

Molecular Properties

Compound Name7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one
PubChem CID170427190
Molecular FormulaC15H12Cl2N4O
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one
SMILESO=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CCN1
InChIInChI=1S/C15H12Cl2N4O/c16-10-2-1-9-13(8-5-19-20-6-8)11-3-4-18-12(22)7-21(11)15(9)14(10)17/h1-2,5-6H,3-4,7H2,(H,18,22)(H,19,20)
InChIKeyXORGMJLOVCOJKE-UHFFFAOYSA-N
XLogP3.01
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-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

US20230391786, Example 170
CID 170426687
US20230391786, Example 256
CID 170426856
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
US20230391786, Example 171
CID 170427560
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
US20230391786, Example 20
CID 170426488
US20230391786, Example 154
CID 170426540
US20230391786, Example 119
CID 170426620

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
The IUPAC name of 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one (CID 170427190) is 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one.
What is the SMILES notation for 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
The canonical SMILES for 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one is O=C1Cn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)CCN1.
What is the InChIKey of 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
The InChIKey is XORGMJLOVCOJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O/c16-10-2-1-9-13(8-5-19-20-6-8)11-3-4-18-12(22)7-21(11)15(9)14(10)17/h1-2,5-6H,3-4,7H2,(H,18,22)(H,19,20).
What are the key properties of 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one?
7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one has a molecular weight of 335.19 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-11-(1H-pyrazol-4-yl)-1,2,3,5-tetrahydro-[1,4]diazepino[1,7-a]indol-4-one is sourced from PubChem (CID 170427190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).