6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride

C15H17ClN2O — CID 6603018

IUPAC6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
SMILESCCC1=Nc2ccccc2NC2=C1C(=O)CCC2.Cl
InChIInChI=1S/C15H16N2O.ClH/c1-2-10-15-13(8-5-9-14(15)18)17-12-7-4-3-6-11(12)16-10;/h3-4,6-7,17H,2,5,8-9H2,1H3;1H
InChIKeyNMSZPNAWYNXBRZ-UHFFFAOYSA-N
MW276.77 g/mol
LogP4.02
Rot. Bonds1

About 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride

6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride (PubChem CID 6603018) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride.

Molecular Properties

Compound Name6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
PubChem CID6603018
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
SMILESCCC1=Nc2ccccc2NC2=C1C(=O)CCC2.Cl
InChIInChI=1S/C15H16N2O.ClH/c1-2-10-15-13(8-5-9-14(15)18)17-12-7-4-3-6-11(12)16-10;/h3-4,6-7,17H,2,5,8-9H2,1H3;1H
InChIKeyNMSZPNAWYNXBRZ-UHFFFAOYSA-N
XLogP4.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?
The IUPAC name of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride (CID 6603018) is 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride.
What is the SMILES notation for 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?
The canonical SMILES for 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride is CCC1=Nc2ccccc2NC2=C1C(=O)CCC2.Cl.
What is the InChIKey of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?
The InChIKey is NMSZPNAWYNXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.ClH/c1-2-10-15-13(8-5-9-14(15)18)17-12-7-4-3-6-11(12)16-10;/h3-4,6-7,17H,2,5,8-9H2,1H3;1H.
What are the key properties of 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?
6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride has a molecular weight of 276.77 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride is sourced from PubChem (CID 6603018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).