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

C29H32ClNO3 — CID 18658924

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

1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one (PubChem CID 18658924) has the molecular formula C29H32ClNO3 and a molecular weight of 478.03 g/mol. Its IUPAC name is 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one
• PubChem CID: 18658924
• Molecular Formula: C29H32ClNO3
• Molecular Weight: 478.03 g/mol
• Exact Mass: 477.21
• IUPAC Name: 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one
• SMILES: CC(=O)COc1ccc2c(c1)C[C@@H](N(Cc1ccccc1)C[C@H](O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C29H32ClNO3/c1-21(32)20-34-28-14-13-23-9-6-12-27(16-25(23)17-28)31(18-22-7-3-2-4-8-22)19-29(33)24-10-5-11-26(30)15-24/h2-5,7-8,10-11,13-15,17,27,29,33H,6,9,12,16,18-20H2,1H3/t27-,29-/m0/s1
• InChIKey: DJZZDLHYZDVOIM-YTMVLYRLSA-N
• XLogP: 5.79
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.03
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one (CID 18658924) is 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one.

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

The canonical SMILES for 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one is CC(=O)COc1ccc2c(c1)C[C@@H](N(Cc1ccccc1)C[C@H](O)c1cccc(Cl)c1)CCC2.

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

The InChIKey is DJZZDLHYZDVOIM-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H32ClNO3/c1-21(32)20-34-28-14-13-23-9-6-12-27(16-25(23)17-28)31(18-22-7-3-2-4-8-22)19-29(33)24-10-5-11-26(30)15-24/h2-5,7-8,10-11,13-15,17,27,29,33H,6,9,12,16,18-20H2,1H3/t27-,29-/m0/s1.

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

1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one has a molecular weight of 478.03 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(6S)-6-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propan-2-one is sourced from PubChem (CID 18658924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).