[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate

C36H37N2O3P — CID 6712849

IUPAC[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate
SMILESO=C(O[C@H](C=Cc1ccccc1)P1(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H37N2O3P/c39-36(32-21-11-4-12-22-32)41-35(26-25-29-15-5-1-6-16-29)42(40)37(27-30-17-7-2-8-18-30)33-23-13-14-24-34(33)38(42)28-31-19-9-3-10-20-31/h1-12,15-22,25-26,33-35H,13-14,23-24,27-28H2/t33-,34-,35-/m0/s1
InChIKeyMCZXWZWFFDMLMP-IMKBVMFZSA-N
MW576.68 g/mol
LogP8.41
Rot. Bonds9

About [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate

[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate (PubChem CID 6712849) has the molecular formula C36H37N2O3P and a molecular weight of 576.68 g/mol. Its IUPAC name is [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate
PubChem CID6712849
Molecular FormulaC36H37N2O3P
Molecular Weight576.68 g/mol
Exact Mass576.25
IUPAC Name[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate
SMILESO=C(O[C@H](C=Cc1ccccc1)P1(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H37N2O3P/c39-36(32-21-11-4-12-22-32)41-35(26-25-29-15-5-1-6-16-29)42(40)37(27-30-17-7-2-8-18-30)33-23-13-14-24-34(33)38(42)28-31-19-9-3-10-20-31/h1-12,15-22,25-26,33-35H,13-14,23-24,27-28H2/t33-,34-,35-/m0/s1
InChIKeyMCZXWZWFFDMLMP-IMKBVMFZSA-N
XLogP8.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate with MolForge

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Related Compounds

[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate
CID 54611469
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(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate?
The IUPAC name of [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate (CID 6712849) is [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate.
What is the SMILES notation for [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate?
The canonical SMILES for [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate is O=C(O[C@H](C=Cc1ccccc1)P1(=O)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate?
The InChIKey is MCZXWZWFFDMLMP-IMKBVMFZSA-N. The full InChI is InChI=1S/C36H37N2O3P/c39-36(32-21-11-4-12-22-32)41-35(26-25-29-15-5-1-6-16-29)42(40)37(27-30-17-7-2-8-18-30)33-23-13-14-24-34(33)38(42)28-31-19-9-3-10-20-31/h1-12,15-22,25-26,33-35H,13-14,23-24,27-28H2/t33-,34-,35-/m0/s1.
What are the key properties of [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate?
[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate has a molecular weight of 576.68 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate is sourced from PubChem (CID 6712849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).