11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one

C18H20N2O — CID 167625977

IUPAC11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one
SMILESCc1ccc2c(c1)N(CCCN)c1ccccc1CC2=O
InChIInChI=1S/C18H20N2O/c1-13-7-8-15-17(11-13)20(10-4-9-19)16-6-3-2-5-14(16)12-18(15)21/h2-3,5-8,11H,4,9-10,12,19H2,1H3
InChIKeyNCJYCENTVOFXQJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.22
Rot. Bonds3

About 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one

11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one (PubChem CID 167625977) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one.

Molecular Properties

Compound Name11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one
PubChem CID167625977
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one
SMILESCc1ccc2c(c1)N(CCCN)c1ccccc1CC2=O
InChIInChI=1S/C18H20N2O/c1-13-7-8-15-17(11-13)20(10-4-9-19)16-6-3-2-5-14(16)12-18(15)21/h2-3,5-8,11H,4,9-10,12,19H2,1H3
InChIKeyNCJYCENTVOFXQJ-UHFFFAOYSA-N
XLogP3.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one?
The IUPAC name of 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one (CID 167625977) is 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one.
What is the SMILES notation for 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one?
The canonical SMILES for 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one is Cc1ccc2c(c1)N(CCCN)c1ccccc1CC2=O.
What is the InChIKey of 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one?
The InChIKey is NCJYCENTVOFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-7-8-15-17(11-13)20(10-4-9-19)16-6-3-2-5-14(16)12-18(15)21/h2-3,5-8,11H,4,9-10,12,19H2,1H3.
What are the key properties of 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one?
11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one has a molecular weight of 280.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-aminopropyl)-2-methyl-6H-benzo[b][1]benzazepin-5-one is sourced from PubChem (CID 167625977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).