(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H19NO2 — CID 15612122

IUPAC(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H19NO2/c1-12-16(13-7-9-15(21-2)10-8-13)11-14-5-3-4-6-17(14)19-18(12)20/h3-10,12,16H,11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyHKSBCICLRMDLDO-MLGOLLRUSA-N
MW281.36 g/mol
LogP3.61
Rot. Bonds2

About (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 15612122) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID15612122
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H19NO2/c1-12-16(13-7-9-15(21-2)10-8-13)11-14-5-3-4-6-17(14)19-18(12)20/h3-10,12,16H,11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyHKSBCICLRMDLDO-MLGOLLRUSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 15612122) is (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is HKSBCICLRMDLDO-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-16(13-7-9-15(21-2)10-8-13)11-14-5-3-4-6-17(14)19-18(12)20/h3-10,12,16H,11H2,1-2H3,(H,19,20)/t12-,16-/m1/s1.
What are the key properties of (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 281.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 15612122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).