5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one

C29H34N2O2 — CID 24884714

IUPAC5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one
SMILESCc1ccc2cc(CNCCCN3CC(=O)C(O)(C4CCC4)c4ccccc4C3)ccc2c1
InChIInChI=1S/C29H34N2O2/c1-21-10-12-24-17-22(11-13-23(24)16-21)18-30-14-5-15-31-19-25-6-2-3-9-27(25)29(33,28(32)20-31)26-7-4-8-26/h2-3,6,9-13,16-17,26,30,33H,4-5,7-8,14-15,18-20H2,1H3
InChIKeyKMPQNQHZYPVSNS-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.70
Rot. Bonds7

About 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one

5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one (PubChem CID 24884714) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one
PubChem CID24884714
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one
SMILESCc1ccc2cc(CNCCCN3CC(=O)C(O)(C4CCC4)c4ccccc4C3)ccc2c1
InChIInChI=1S/C29H34N2O2/c1-21-10-12-24-17-22(11-13-23(24)16-21)18-30-14-5-15-31-19-25-6-2-3-9-27(25)29(33,28(32)20-31)26-7-4-8-26/h2-3,6,9-13,16-17,26,30,33H,4-5,7-8,14-15,18-20H2,1H3
InChIKeyKMPQNQHZYPVSNS-UHFFFAOYSA-N
XLogP4.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one?
The IUPAC name of 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one (CID 24884714) is 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one?
The canonical SMILES for 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one is Cc1ccc2cc(CNCCCN3CC(=O)C(O)(C4CCC4)c4ccccc4C3)ccc2c1.
What is the InChIKey of 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one?
The InChIKey is KMPQNQHZYPVSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21-10-12-24-17-22(11-13-23(24)16-21)18-30-14-5-15-31-19-25-6-2-3-9-27(25)29(33,28(32)20-31)26-7-4-8-26/h2-3,6,9-13,16-17,26,30,33H,4-5,7-8,14-15,18-20H2,1H3.
What are the key properties of 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one?
5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one has a molecular weight of 442.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-5-hydroxy-2-[3-[(6-methylnaphthalen-2-yl)methylamino]propyl]-1,3-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 24884714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).