3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one

C16H21NO — CID 90213760

IUPAC3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one
SMILESCCCCN1C=Cc2cc(C)c(C)cc2CC1=O
InChIInChI=1S/C16H21NO/c1-4-5-7-17-8-6-14-9-12(2)13(3)10-15(14)11-16(17)18/h6,8-10H,4-5,7,11H2,1-3H3
InChIKeyRQOJKQULDUGUGJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.46
Rot. Bonds3

About 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one

3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one (PubChem CID 90213760) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one
PubChem CID90213760
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one
SMILESCCCCN1C=Cc2cc(C)c(C)cc2CC1=O
InChIInChI=1S/C16H21NO/c1-4-5-7-17-8-6-14-9-12(2)13(3)10-15(14)11-16(17)18/h6,8-10H,4-5,7,11H2,1-3H3
InChIKeyRQOJKQULDUGUGJ-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one?
The IUPAC name of 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one (CID 90213760) is 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one?
The canonical SMILES for 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one is CCCCN1C=Cc2cc(C)c(C)cc2CC1=O.
What is the InChIKey of 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one?
The InChIKey is RQOJKQULDUGUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-5-7-17-8-6-14-9-12(2)13(3)10-15(14)11-16(17)18/h6,8-10H,4-5,7,11H2,1-3H3.
What are the key properties of 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one?
3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one is sourced from PubChem (CID 90213760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).