1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone

C18H26N2O — CID 71982973

IUPAC1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CCCCc3ccccc32)CC1
InChIInChI=1S/C18H26N2O/c1-15(21)19-11-6-12-20(14-13-19)18-10-5-3-8-16-7-2-4-9-17(16)18/h2,4,7,9,18H,3,5-6,8,10-14H2,1H3
InChIKeyZEYNMXAIPOHIOV-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.01
Rot. Bonds1

About 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 71982973) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID71982973
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CCCCc3ccccc32)CC1
InChIInChI=1S/C18H26N2O/c1-15(21)19-11-6-12-20(14-13-19)18-10-5-3-8-16-7-2-4-9-17(16)18/h2,4,7,9,18H,3,5-6,8,10-14H2,1H3
InChIKeyZEYNMXAIPOHIOV-UHFFFAOYSA-N
XLogP3.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone (CID 71982973) is 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CCCCc3ccccc32)CC1.
What is the InChIKey of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZEYNMXAIPOHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15(21)19-11-6-12-20(14-13-19)18-10-5-3-8-16-7-2-4-9-17(16)18/h2,4,7,9,18H,3,5-6,8,10-14H2,1H3.
What are the key properties of 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 286.42 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71982973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).