1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride

C23H29Cl2NO3 — CID 18658896

About 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride

1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride (PubChem CID 18658896) has the molecular formula C23H29Cl2NO3 and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
• PubChem CID: 18658896
• Molecular Formula: C23H29Cl2NO3
• Molecular Weight: 438.40 g/mol
• Exact Mass: 437.15
• IUPAC Name: 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
• SMILES: CCC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2.Cl
• InChI: InChI=1S/C23H28ClNO3.ClH/c1-2-21(26)15-28-22-10-9-16-5-4-8-20(12-18(16)13-22)25-14-23(27)17-6-3-7-19(24)11-17;/h3,6-7,9-11,13,20,23,25,27H,2,4-5,8,12,14-15H2,1H3;1H/t20-,23-;/m0./s1
• InChIKey: LNNJVSAGDHRWSY-WCRWPNQISA-N
• XLogP: 4.69
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride?

The IUPAC name of 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride (CID 18658896) is 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride.

What is the SMILES notation for 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride?

The canonical SMILES for 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride is CCC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2.Cl.

What is the InChIKey of 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride?

The InChIKey is LNNJVSAGDHRWSY-WCRWPNQISA-N. The full InChI is InChI=1S/C23H28ClNO3.ClH/c1-2-21(26)15-28-22-10-9-16-5-4-8-20(12-18(16)13-22)25-14-23(27)17-6-3-7-19(24)11-17;/h3,6-7,9-11,13,20,23,25,27H,2,4-5,8,12,14-15H2,1H3;1H/t20-,23-;/m0./s1.

What are the key properties of 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride?

1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride has a molecular weight of 438.40 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride is sourced from PubChem (CID 18658896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).