1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine

C28H29N2OP — CID 57373622

About 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine

1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine (PubChem CID 57373622) has the molecular formula C28H29N2OP and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine.

Molecular Properties

• Compound Name: 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine
• PubChem CID: 57373622
• Molecular Formula: C28H29N2OP
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.20
• IUPAC Name: 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine
• SMILES: CC(N)C(c1ccccc1)N1[C@H](c2ccccc2)[C@H]2C=CC=C[C@H]2P1(=O)c1ccccc1
• InChI: InChI=1S/C28H29N2OP/c1-21(29)27(22-13-5-2-6-14-22)30-28(23-15-7-3-8-16-23)25-19-11-12-20-26(25)32(30,31)24-17-9-4-10-18-24/h2-21,25-28H,29H2,1H3/t21?,25-,26+,27?,28+,32?/m0/s1
• InChIKey: PGSDYCGCFMOJOU-LAOQNTQBSA-N
• XLogP: 5.85
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine?

The IUPAC name of 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine (CID 57373622) is 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine.

What is the SMILES notation for 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine?

The canonical SMILES for 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine is CC(N)C(c1ccccc1)N1[C@H](c2ccccc2)[C@H]2C=CC=C[C@H]2P1(=O)c1ccccc1.

What is the InChIKey of 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine?

The InChIKey is PGSDYCGCFMOJOU-LAOQNTQBSA-N. The full InChI is InChI=1S/C28H29N2OP/c1-21(29)27(22-13-5-2-6-14-22)30-28(23-15-7-3-8-16-23)25-19-11-12-20-26(25)32(30,31)24-17-9-4-10-18-24/h2-21,25-28H,29H2,1H3/t21?,25-,26+,27?,28+,32?/m0/s1.

What are the key properties of 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine?

1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine has a molecular weight of 440.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,7aR)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1λ5-benzazaphosphol-2-yl]-1-phenylpropan-2-amine is sourced from PubChem (CID 57373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).