7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one

C16H21NO — CID 129066532

IUPAC7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one
SMILESCC1=CC(=O)C2CCNC(C3CC(C)C3)=CC2=C1
InChIInChI=1S/C16H21NO/c1-10-6-13(7-10)15-9-12-5-11(2)8-16(18)14(12)3-4-17-15/h5,8-10,13-14,17H,3-4,6-7H2,1-2H3
InChIKeyIHNXMJYENWFHRF-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.98
Rot. Bonds1

About 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one

7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one (PubChem CID 129066532) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one.

Molecular Properties

Compound Name7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one
PubChem CID129066532
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one
SMILESCC1=CC(=O)C2CCNC(C3CC(C)C3)=CC2=C1
InChIInChI=1S/C16H21NO/c1-10-6-13(7-10)15-9-12-5-11(2)8-16(18)14(12)3-4-17-15/h5,8-10,13-14,17H,3-4,6-7H2,1-2H3
InChIKeyIHNXMJYENWFHRF-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one?
The IUPAC name of 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one (CID 129066532) is 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one.
What is the SMILES notation for 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one?
The canonical SMILES for 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one is CC1=CC(=O)C2CCNC(C3CC(C)C3)=CC2=C1.
What is the InChIKey of 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one?
The InChIKey is IHNXMJYENWFHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-10-6-13(7-10)15-9-12-5-11(2)8-16(18)14(12)3-4-17-15/h5,8-10,13-14,17H,3-4,6-7H2,1-2H3.
What are the key properties of 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one?
7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one has a molecular weight of 243.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-methylcyclobutyl)-1,2,3,9a-tetrahydro-3-benzazepin-9-one is sourced from PubChem (CID 129066532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).