(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

C21H31N2O2P — CID 5471631

IUPAC(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
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H31N2O2P/c1-16(2)22-19-12-8-9-13-20(19)23(17(3)4)26(22,25)21(24)15-14-18-10-6-5-7-11-18/h5-7,10-11,14-17,19-20H,8-9,12-13H2,1-4H3/b15-14+/t19-,20-/m1/s1
InChIKeyVNUQDLGNOLYNBK-ICQOZSIZSA-N
MW374.47 g/mol
LogP5.17
Rot. Bonds5

About (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

(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 (PubChem CID 5471631) has the molecular formula C21H31N2O2P and a molecular weight of 374.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5471631
Molecular FormulaC21H31N2O2P
Molecular Weight374.47 g/mol
Exact Mass374.21
IUPAC Name(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
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H31N2O2P/c1-16(2)22-19-12-8-9-13-20(19)23(17(3)4)26(22,25)21(24)15-14-18-10-6-5-7-11-18/h5-7,10-11,14-17,19-20H,8-9,12-13H2,1-4H3/b15-14+/t19-,20-/m1/s1
InChIKeyVNUQDLGNOLYNBK-ICQOZSIZSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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-ol
CID 10248961
(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
CID 11459971
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
[(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
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9327221
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578317

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 5471631) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VNUQDLGNOLYNBK-ICQOZSIZSA-N. The full InChI is InChI=1S/C21H31N2O2P/c1-16(2)22-19-12-8-9-13-20(19)23(17(3)4)26(22,25)21(24)15-14-18-10-6-5-7-11-18/h5-7,10-11,14-17,19-20H,8-9,12-13H2,1-4H3/b15-14+/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).