(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

C27H35FN3OP — CID 45257952

IUPAC(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)N[C@H](C#Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H35FN3OP/c1-20(2)30-26-12-8-9-13-27(26)31(21(3)4)33(30,32)29-25(23-15-17-24(28)18-16-23)19-14-22-10-6-5-7-11-22/h5-7,10-11,15-18,20-21,25-27H,8-9,12-13H2,1-4H3,(H,29,32)/t25-,26-,27-/m1/s1
InChIKeyZUIUIURIFVYYAQ-ZONZVBGPSA-N
MW467.57 g/mol
LogP6.36
Rot. Bonds5

About (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine (PubChem CID 45257952) has the molecular formula C27H35FN3OP and a molecular weight of 467.57 g/mol. Its IUPAC name is (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine.

Molecular Properties

Compound Name(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
PubChem CID45257952
Molecular FormulaC27H35FN3OP
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)N[C@H](C#Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H35FN3OP/c1-20(2)30-26-12-8-9-13-27(26)31(21(3)4)33(30,32)29-25(23-15-17-24(28)18-16-23)19-14-22-10-6-5-7-11-22/h5-7,10-11,15-18,20-21,25-27H,8-9,12-13H2,1-4H3,(H,29,32)/t25-,26-,27-/m1/s1
InChIKeyZUIUIURIFVYYAQ-ZONZVBGPSA-N
XLogP6.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
The IUPAC name of (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine (CID 45257952) is (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine.
What is the SMILES notation for (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
The canonical SMILES for (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine is CC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)N[C@H](C#Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
The InChIKey is ZUIUIURIFVYYAQ-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H35FN3OP/c1-20(2)30-26-12-8-9-13-27(26)31(21(3)4)33(30,32)29-25(23-15-17-24(28)18-16-23)19-14-22-10-6-5-7-11-22/h5-7,10-11,15-18,20-21,25-27H,8-9,12-13H2,1-4H3,(H,29,32)/t25-,26-,27-/m1/s1.
What are the key properties of (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine has a molecular weight of 467.57 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine is sourced from PubChem (CID 45257952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).