7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one

C17H29NO — CID 134923110

IUPAC7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCCCCCCC1=CC2CCC(=O)N(C)CC2CC1
InChIInChI=1S/C17H29NO/c1-3-4-5-6-7-14-8-9-16-13-18(2)17(19)11-10-15(16)12-14/h12,15-16H,3-11,13H2,1-2H3
InChIKeySZEFTQGYRFENCT-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.16
Rot. Bonds5

About 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one

7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (PubChem CID 134923110) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
PubChem CID134923110
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCCCCCCC1=CC2CCC(=O)N(C)CC2CC1
InChIInChI=1S/C17H29NO/c1-3-4-5-6-7-14-8-9-16-13-18(2)17(19)11-10-15(16)12-14/h12,15-16H,3-11,13H2,1-2H3
InChIKeySZEFTQGYRFENCT-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The IUPAC name of 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (CID 134923110) is 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The canonical SMILES for 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is CCCCCCC1=CC2CCC(=O)N(C)CC2CC1.
What is the InChIKey of 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The InChIKey is SZEFTQGYRFENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-3-4-5-6-7-14-8-9-16-13-18(2)17(19)11-10-15(16)12-14/h12,15-16H,3-11,13H2,1-2H3.
What are the key properties of 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one has a molecular weight of 263.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 134923110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).