2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one

C19H27NO — CID 79842210

IUPAC2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one
SMILESCC1(C)CCCC(CN2CCc3ccccc3CC2)C1=O
InChIInChI=1S/C19H27NO/c1-19(2)11-5-8-17(18(19)21)14-20-12-9-15-6-3-4-7-16(15)10-13-20/h3-4,6-7,17H,5,8-14H2,1-2H3
InChIKeyABVAVSQYOYZLIP-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.48
Rot. Bonds2

About 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one

2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one (PubChem CID 79842210) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one
PubChem CID79842210
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one
SMILESCC1(C)CCCC(CN2CCc3ccccc3CC2)C1=O
InChIInChI=1S/C19H27NO/c1-19(2)11-5-8-17(18(19)21)14-20-12-9-15-6-3-4-7-16(15)10-13-20/h3-4,6-7,17H,5,8-14H2,1-2H3
InChIKeyABVAVSQYOYZLIP-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one?
The IUPAC name of 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one (CID 79842210) is 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one is CC1(C)CCCC(CN2CCc3ccccc3CC2)C1=O.
What is the InChIKey of 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one?
The InChIKey is ABVAVSQYOYZLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-19(2)11-5-8-17(18(19)21)14-20-12-9-15-6-3-4-7-16(15)10-13-20/h3-4,6-7,17H,5,8-14H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one?
2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one has a molecular weight of 285.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 79842210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).