1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone

C20H26N4O — CID 70746454

IUPAC1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CCCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C20H26N4O/c1-16-7-8-21-24(16)15-20(25)23-10-4-9-22(11-12-23)19-13-17-5-2-3-6-18(17)14-19/h2-3,5-8,19H,4,9-15H2,1H3
InChIKeyQCXZFJFCLSDVPG-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.89
Rot. Bonds3

About 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone

1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 70746454) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
PubChem CID70746454
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CCCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C20H26N4O/c1-16-7-8-21-24(16)15-20(25)23-10-4-9-22(11-12-23)19-13-17-5-2-3-6-18(17)14-19/h2-3,5-8,19H,4,9-15H2,1H3
InChIKeyQCXZFJFCLSDVPG-UHFFFAOYSA-N
XLogP1.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone (CID 70746454) is 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone is Cc1ccnn1CC(=O)N1CCCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The InChIKey is QCXZFJFCLSDVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-7-8-21-24(16)15-20(25)23-10-4-9-22(11-12-23)19-13-17-5-2-3-6-18(17)14-19/h2-3,5-8,19H,4,9-15H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 338.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 70746454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).