4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one

C20H22N4O2 — CID 148720702

IUPAC4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one
SMILESCn1cc(CC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)cn1
InChIInChI=1S/C20H22N4O2/c1-20(2)11-21-19(26)17-7-14-4-5-15(8-16(14)24(17)12-20)18(25)6-13-9-22-23(3)10-13/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,26)
InChIKeyNZAJTGPJQUBADW-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.57
Rot. Bonds3

About 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one

4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 148720702) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID148720702
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one
SMILESCn1cc(CC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)cn1
InChIInChI=1S/C20H22N4O2/c1-20(2)11-21-19(26)17-7-14-4-5-15(8-16(14)24(17)12-20)18(25)6-13-9-22-23(3)10-13/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,26)
InChIKeyNZAJTGPJQUBADW-UHFFFAOYSA-N
XLogP2.57
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one (CID 148720702) is 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one is Cn1cc(CC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)cn1.
What is the InChIKey of 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is NZAJTGPJQUBADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2)11-21-19(26)17-7-14-4-5-15(8-16(14)24(17)12-20)18(25)6-13-9-22-23(3)10-13/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,26).
What are the key properties of 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one?
4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 350.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 148720702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).