(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C38H40N2O4 — CID 160690272

IUPAC(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(C3Cc4ccccc4O3)c2N1.C[C@@H]1CC(=O)Cc2cccc(CCc3ccccc3O)c2N1
InChIInChI=1S/C19H19NO2.C19H21NO2/c1-12-9-15(21)10-14-6-4-7-16(19(14)20-12)18-11-13-5-2-3-8-17(13)22-18;1-13-11-17(21)12-16-7-4-6-15(19(16)20-13)10-9-14-5-2-3-8-18(14)22/h2-8,12,18,20H,9-11H2,1H3;2-8,13,20,22H,9-12H2,1H3/t12-,18?;13-/m11/s1
InChIKeyRPHWJUXGBJHNHN-OUCSRWKUSA-N
MW588.75 g/mol
LogP7.17
Rot. Bonds4

About (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 160690272) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID160690272
Molecular FormulaC38H40N2O4
Molecular Weight588.75 g/mol
Exact Mass588.30
IUPAC Name(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(C3Cc4ccccc4O3)c2N1.C[C@@H]1CC(=O)Cc2cccc(CCc3ccccc3O)c2N1
InChIInChI=1S/C19H19NO2.C19H21NO2/c1-12-9-15(21)10-14-6-4-7-16(19(14)20-12)18-11-13-5-2-3-8-17(13)22-18;1-13-11-17(21)12-16-7-4-6-15(19(16)20-13)10-9-14-5-2-3-8-18(14)22/h2-8,12,18,20H,9-11H2,1H3;2-8,13,20,22H,9-12H2,1H3/t12-,18?;13-/m11/s1
InChIKeyRPHWJUXGBJHNHN-OUCSRWKUSA-N
XLogP7.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 160690272) is (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is C[C@@H]1CC(=O)Cc2cccc(C3Cc4ccccc4O3)c2N1.C[C@@H]1CC(=O)Cc2cccc(CCc3ccccc3O)c2N1.
What is the InChIKey of (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is RPHWJUXGBJHNHN-OUCSRWKUSA-N. The full InChI is InChI=1S/C19H19NO2.C19H21NO2/c1-12-9-15(21)10-14-6-4-7-16(19(14)20-12)18-11-13-5-2-3-8-17(13)22-18;1-13-11-17(21)12-16-7-4-6-15(19(16)20-13)10-9-14-5-2-3-8-18(14)22/h2-8,12,18,20H,9-11H2,1H3;2-8,13,20,22H,9-12H2,1H3/t12-,18?;13-/m11/s1.
What are the key properties of (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
(2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 588.75 g/mol, XLogP of 7.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 160690272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).