(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C19H22ClNO — CID 66560598

IUPAC(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C19H21NO.ClH/c20-18-13-11-15-8-4-5-9-16(15)17(19(18)21)12-10-14-6-2-1-3-7-14;/h1-9,17-18H,10-13,20H2;1H/t17-,18-;/m0./s1
InChIKeyRGGSCSHXHABPHO-APTPAJQOSA-N
MW315.84 g/mol
LogP3.67
Rot. Bonds3

About (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 66560598) has the molecular formula C19H22ClNO and a molecular weight of 315.84 g/mol. Its IUPAC name is (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID66560598
Molecular FormulaC19H22ClNO
Molecular Weight315.84 g/mol
Exact Mass315.14
IUPAC Name(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C19H21NO.ClH/c20-18-13-11-15-8-4-5-9-16(15)17(19(18)21)12-10-14-6-2-1-3-7-14;/h1-9,17-18H,10-13,20H2;1H/t17-,18-;/m0./s1
InChIKeyRGGSCSHXHABPHO-APTPAJQOSA-N
XLogP3.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 66560598) is (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.N[C@H]1CCc2ccccc2[C@H](CCc2ccccc2)C1=O.
What is the InChIKey of (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is RGGSCSHXHABPHO-APTPAJQOSA-N. The full InChI is InChI=1S/C19H21NO.ClH/c20-18-13-11-15-8-4-5-9-16(15)17(19(18)21)12-10-14-6-2-1-3-7-14;/h1-9,17-18H,10-13,20H2;1H/t17-,18-;/m0./s1.
What are the key properties of (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 315.84 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 66560598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).