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

C14H19NO3 — CID 165430662

IUPAC(5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)[C@@H](C)C(=O)N(C)CC2
InChIInChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyPREGEFBQCOFCDI-SECBINFHSA-N
MW249.31 g/mol
LogP1.82
Rot. Bonds2

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

(5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 165430662) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name(5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID165430662
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)[C@@H](C)C(=O)N(C)CC2
InChIInChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyPREGEFBQCOFCDI-SECBINFHSA-N
XLogP1.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one (CID 165430662) is (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)[C@@H](C)C(=O)N(C)CC2.
What is the InChIKey of (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is PREGEFBQCOFCDI-SECBINFHSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1.
What are the key properties of (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one?
(5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 249.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 165430662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).