7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one

C15H21NO3 — CID 70849664

IUPAC7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCCCOc1cc2c(cc1OC)C(=O)NCCC2
InChIInChI=1S/C15H21NO3/c1-3-4-8-19-14-9-11-6-5-7-16-15(17)12(11)10-13(14)18-2/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyUPHAGNRDNOFUSZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds5

About 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one

7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 70849664) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID70849664
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCCCOc1cc2c(cc1OC)C(=O)NCCC2
InChIInChI=1S/C15H21NO3/c1-3-4-8-19-14-9-11-6-5-7-16-15(17)12(11)10-13(14)18-2/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyUPHAGNRDNOFUSZ-UHFFFAOYSA-N
XLogP2.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
6-butoxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline;hydrochloride
CID 54604976
9-butoxy-10-methoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine
CID 70849666
2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62731892
6,7-dipropoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10084070
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
7-methoxy-1-oxo-N-pyrimidin-5-yl-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
CID 166242120
7-butoxy-1,2,3,4-tetrahydroquinoline
CID 107313953
1-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170069
7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 23291065
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 70849664) is 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCCCOc1cc2c(cc1OC)C(=O)NCCC2.
What is the InChIKey of 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is UPHAGNRDNOFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-8-19-14-9-11-6-5-7-16-15(17)12(11)10-13(14)18-2/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one?
7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-8-methoxy-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 70849664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).