(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol

C21H21NO2 — CID 44591461

IUPAC(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol
SMILESCOc1cccc([C@@H]2C[C@H](O)Cc3ccc4ccccc4c3N2)c1
InChIInChI=1S/C21H21NO2/c1-24-18-7-4-6-15(12-18)20-13-17(23)11-16-10-9-14-5-2-3-8-19(14)21(16)22-20/h2-10,12,17,20,22-23H,11,13H2,1H3/t17-,20+/m1/s1
InChIKeyMXUMAQRHHYSYEX-XLIONFOSSA-N
MW319.40 g/mol
LogP4.31
Rot. Bonds2

About (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol

(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol (PubChem CID 44591461) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol
PubChem CID44591461
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol
SMILESCOc1cccc([C@@H]2C[C@H](O)Cc3ccc4ccccc4c3N2)c1
InChIInChI=1S/C21H21NO2/c1-24-18-7-4-6-15(12-18)20-13-17(23)11-16-10-9-14-5-2-3-8-19(14)21(16)22-20/h2-10,12,17,20,22-23H,11,13H2,1H3/t17-,20+/m1/s1
InChIKeyMXUMAQRHHYSYEX-XLIONFOSSA-N
XLogP4.31
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol?
The IUPAC name of (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol (CID 44591461) is (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol?
The canonical SMILES for (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol is COc1cccc([C@@H]2C[C@H](O)Cc3ccc4ccccc4c3N2)c1.
What is the InChIKey of (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol?
The InChIKey is MXUMAQRHHYSYEX-XLIONFOSSA-N. The full InChI is InChI=1S/C21H21NO2/c1-24-18-7-4-6-15(12-18)20-13-17(23)11-16-10-9-14-5-2-3-8-19(14)21(16)22-20/h2-10,12,17,20,22-23H,11,13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol?
(2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol has a molecular weight of 319.40 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[i][1]benzazepin-4-ol is sourced from PubChem (CID 44591461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).