7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride

C11H18Cl2N2O — CID 18943477

IUPAC7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride
SMILESCCN1CCc2c[nH]c(=O)cc2CC1.Cl.Cl
InChIInChI=1S/C11H16N2O.2ClH/c1-2-13-5-3-9-7-11(14)12-8-10(9)4-6-13;;/h7-8H,2-6H2,1H3,(H,12,14);2*1H
InChIKeyUNOVFLBPGRVDDO-UHFFFAOYSA-N
MW265.18 g/mol
LogP1.64
Rot. Bonds1

About 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride

7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride (PubChem CID 18943477) has the molecular formula C11H18Cl2N2O and a molecular weight of 265.18 g/mol. Its IUPAC name is 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride.

Molecular Properties

Compound Name7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride
PubChem CID18943477
Molecular FormulaC11H18Cl2N2O
Molecular Weight265.18 g/mol
Exact Mass264.08
IUPAC Name7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride
SMILESCCN1CCc2c[nH]c(=O)cc2CC1.Cl.Cl
InChIInChI=1S/C11H16N2O.2ClH/c1-2-13-5-3-9-7-11(14)12-8-10(9)4-6-13;;/h7-8H,2-6H2,1H3,(H,12,14);2*1H
InChIKeyUNOVFLBPGRVDDO-UHFFFAOYSA-N
XLogP1.64
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride?
The IUPAC name of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride (CID 18943477) is 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride.
What is the SMILES notation for 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride?
The canonical SMILES for 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride is CCN1CCc2c[nH]c(=O)cc2CC1.Cl.Cl.
What is the InChIKey of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride?
The InChIKey is UNOVFLBPGRVDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.2ClH/c1-2-13-5-3-9-7-11(14)12-8-10(9)4-6-13;;/h7-8H,2-6H2,1H3,(H,12,14);2*1H.
What are the key properties of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride?
7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride has a molecular weight of 265.18 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one;dihydrochloride is sourced from PubChem (CID 18943477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).