3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine

C25H32N2O2 — CID 175728184

IUPAC3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine
SMILESCOc1cc2c(cc1OC)[C@@H](CN(C)CCCN1CCC=Cc3ccccc31)C2
InChIInChI=1S/C25H32N2O2/c1-26(18-21-15-20-16-24(28-2)25(29-3)17-22(20)21)12-8-14-27-13-7-6-10-19-9-4-5-11-23(19)27/h4-6,9-11,16-17,21H,7-8,12-15,18H2,1-3H3/t21-/m1/s1
InChIKeyYTHSVGQTPKWQGX-OAQYLSRUSA-N
MW392.54 g/mol
LogP4.59
Rot. Bonds8

About 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine

3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine (PubChem CID 175728184) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine
PubChem CID175728184
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine
SMILESCOc1cc2c(cc1OC)[C@@H](CN(C)CCCN1CCC=Cc3ccccc31)C2
InChIInChI=1S/C25H32N2O2/c1-26(18-21-15-20-16-24(28-2)25(29-3)17-22(20)21)12-8-14-27-13-7-6-10-19-9-4-5-11-23(19)27/h4-6,9-11,16-17,21H,7-8,12-15,18H2,1-3H3/t21-/m1/s1
InChIKeyYTHSVGQTPKWQGX-OAQYLSRUSA-N
XLogP4.59
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine (CID 175728184) is 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine is COc1cc2c(cc1OC)[C@@H](CN(C)CCCN1CCC=Cc3ccccc31)C2.
What is the InChIKey of 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine?
The InChIKey is YTHSVGQTPKWQGX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-26(18-21-15-20-16-24(28-2)25(29-3)17-22(20)21)12-8-14-27-13-7-6-10-19-9-4-5-11-23(19)27/h4-6,9-11,16-17,21H,7-8,12-15,18H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine?
3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine has a molecular weight of 392.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzazepin-1-yl)-N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 175728184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).