(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one

C16H21NO3 — CID 57409427

IUPAC(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one
SMILESC=CC[C@@H]1Cc2cc(OC)c(OC)cc2CN(C)C1=O
InChIInChI=1S/C16H21NO3/c1-5-6-11-7-12-8-14(19-3)15(20-4)9-13(12)10-17(2)16(11)18/h5,8-9,11H,1,6-7,10H2,2-4H3/t11-/m1/s1
InChIKeyNBOWWSMRDNGSID-LLVKDONJSA-N
MW275.35 g/mol
LogP2.41
Rot. Bonds4

About (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one

(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 57409427) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID57409427
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one
SMILESC=CC[C@@H]1Cc2cc(OC)c(OC)cc2CN(C)C1=O
InChIInChI=1S/C16H21NO3/c1-5-6-11-7-12-8-14(19-3)15(20-4)9-13(12)10-17(2)16(11)18/h5,8-9,11H,1,6-7,10H2,2-4H3/t11-/m1/s1
InChIKeyNBOWWSMRDNGSID-LLVKDONJSA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13029673
6,7-dimethoxy-3-phenyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 102052760
4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13184641
7,8-dimethoxy-10-prop-2-enyl-5,10-dihydropyrrolo[1,2-b]isoquinoline
CID 132540560
2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 19036380
7,8-dimethoxy-2-methyl-1H-2-benzazepin-3-one
CID 12027017
(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349876
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
5,6-dimethoxy-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
CID 12009520
2-tert-butyl-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinoline
CID 59028588
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpiperidin-2-one;formic acid
CID 154920359
(4R,6S)-4-(4,5-dimethoxy-2-prop-2-enylphenoxy)-3,4-dimethoxy-6-prop-2-enylcyclohex-2-en-1-one
CID 163062195

Frequently Asked Questions

What is the IUPAC name of (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one (CID 57409427) is (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one is C=CC[C@@H]1Cc2cc(OC)c(OC)cc2CN(C)C1=O.
What is the InChIKey of (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is NBOWWSMRDNGSID-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-6-11-7-12-8-14(19-3)15(20-4)9-13(12)10-17(2)16(11)18/h5,8-9,11H,1,6-7,10H2,2-4H3/t11-/m1/s1.
What are the key properties of (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one?
(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 275.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 57409427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).