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

C18H25NO — CID 79866689

IUPAC2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one
SMILESCC1(C)CCC(CN2CCCc3ccccc3C2)C1=O
InChIInChI=1S/C18H25NO/c1-18(2)10-9-16(17(18)20)13-19-11-5-8-14-6-3-4-7-15(14)12-19/h3-4,6-7,16H,5,8-13H2,1-2H3
InChIKeyDMXMQGQYFOFZRK-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.44
Rot. Bonds2

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

2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one (PubChem CID 79866689) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one
PubChem CID79866689
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one
SMILESCC1(C)CCC(CN2CCCc3ccccc3C2)C1=O
InChIInChI=1S/C18H25NO/c1-18(2)10-9-16(17(18)20)13-19-11-5-8-14-6-3-4-7-15(14)12-19/h3-4,6-7,16H,5,8-13H2,1-2H3
InChIKeyDMXMQGQYFOFZRK-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one?
The IUPAC name of 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one (CID 79866689) is 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one.
What is the SMILES notation for 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one?
The canonical SMILES for 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one is CC1(C)CCC(CN2CCCc3ccccc3C2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one?
The InChIKey is DMXMQGQYFOFZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-18(2)10-9-16(17(18)20)13-19-11-5-8-14-6-3-4-7-15(14)12-19/h3-4,6-7,16H,5,8-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one?
2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)cyclopentan-1-one is sourced from PubChem (CID 79866689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).