2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol

C27H29NO3 — CID 164619521

IUPAC2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
SMILESCc1c(-c2ccc3c(c2)CCCN(CCO)C3)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29NO3/c1-19-24(21-7-8-23-18-28(12-13-29)11-3-4-20(23)16-21)5-2-6-25(19)22-9-10-26-27(17-22)31-15-14-30-26/h2,5-10,16-17,29H,3-4,11-15,18H2,1H3
InChIKeyIKAGOPMEIGLXLJ-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.84
Rot. Bonds4

About 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol

2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol (PubChem CID 164619521) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol.

Molecular Properties

Compound Name2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
PubChem CID164619521
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
SMILESCc1c(-c2ccc3c(c2)CCCN(CCO)C3)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29NO3/c1-19-24(21-7-8-23-18-28(12-13-29)11-3-4-20(23)16-21)5-2-6-25(19)22-9-10-26-27(17-22)31-15-14-30-26/h2,5-10,16-17,29H,3-4,11-15,18H2,1H3
InChIKeyIKAGOPMEIGLXLJ-UHFFFAOYSA-N
XLogP4.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol?
The IUPAC name of 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol (CID 164619521) is 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol.
What is the SMILES notation for 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol?
The canonical SMILES for 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol is Cc1c(-c2ccc3c(c2)CCCN(CCO)C3)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol?
The InChIKey is IKAGOPMEIGLXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19-24(21-7-8-23-18-28(12-13-29)11-3-4-20(23)16-21)5-2-6-25(19)22-9-10-26-27(17-22)31-15-14-30-26/h2,5-10,16-17,29H,3-4,11-15,18H2,1H3.
What are the key properties of 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol?
2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol has a molecular weight of 415.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol is sourced from PubChem (CID 164619521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).