(5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C19H24ClNO — CID 69246527

IUPAC(5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCOc1cc2c(cc1Cc1ccccc1)[C@H](C)CNCC2.Cl
InChIInChI=1S/C19H23NO.ClH/c1-14-13-20-9-8-16-12-19(21-2)17(11-18(14)16)10-15-6-4-3-5-7-15;/h3-7,11-12,14,20H,8-10,13H2,1-2H3;1H/t14-;/m1./s1
InChIKeyOWPFLKUUGMSKRR-PFEQFJNWSA-N
MW317.86 g/mol
LogP3.96
Rot. Bonds3

About (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

(5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 69246527) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name(5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID69246527
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name(5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCOc1cc2c(cc1Cc1ccccc1)[C@H](C)CNCC2.Cl
InChIInChI=1S/C19H23NO.ClH/c1-14-13-20-9-8-16-12-19(21-2)17(11-18(14)16)10-15-6-4-3-5-7-15;/h3-7,11-12,14,20H,8-10,13H2,1-2H3;1H/t14-;/m1./s1
InChIKeyOWPFLKUUGMSKRR-PFEQFJNWSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 69246527) is (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is COc1cc2c(cc1Cc1ccccc1)[C@H](C)CNCC2.Cl.
What is the InChIKey of (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is OWPFLKUUGMSKRR-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H23NO.ClH/c1-14-13-20-9-8-16-12-19(21-2)17(11-18(14)16)10-15-6-4-3-5-7-15;/h3-7,11-12,14,20H,8-10,13H2,1-2H3;1H/t14-;/m1./s1.
What are the key properties of (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
(5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-benzyl-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 69246527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).