1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one

C24H28N6O — CID 30962190

IUPAC1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CN1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C24H28N6O/c31-24-19-8-4-6-18-7-5-9-20(23(18)19)30(24)17-28-14-12-27(13-15-28)16-22-26-25-21-10-2-1-3-11-29(21)22/h4-9H,1-3,10-17H2
InChIKeyUKMMVJNCAQIHMG-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.89
Rot. Bonds4

About 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one

1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one (PubChem CID 30962190) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one
PubChem CID30962190
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CN1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C24H28N6O/c31-24-19-8-4-6-18-7-5-9-20(23(18)19)30(24)17-28-14-12-27(13-15-28)16-22-26-25-21-10-2-1-3-11-29(21)22/h4-9H,1-3,10-17H2
InChIKeyUKMMVJNCAQIHMG-UHFFFAOYSA-N
XLogP2.89
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one (CID 30962190) is 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CN1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is UKMMVJNCAQIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c31-24-19-8-4-6-18-7-5-9-20(23(18)19)30(24)17-28-14-12-27(13-15-28)16-22-26-25-21-10-2-1-3-11-29(21)22/h4-9H,1-3,10-17H2.
What are the key properties of 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one?
1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 416.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 30962190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).