2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C20H28N2O — CID 886752

IUPAC2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2=O
InChIInChI=1S/C20H28N2O/c1-14(2)19-10-21-12-20(15(3)4,18(19)23)13-22(11-19)17(21)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyWDWOPAHCFHDPTP-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.18
Rot. Bonds3

About 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 886752) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID886752
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2=O
InChIInChI=1S/C20H28N2O/c1-14(2)19-10-21-12-20(15(3)4,18(19)23)13-22(11-19)17(21)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyWDWOPAHCFHDPTP-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 886752) is 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2=O.
What is the InChIKey of 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is WDWOPAHCFHDPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-14(2)19-10-21-12-20(15(3)4,18(19)23)13-22(11-19)17(21)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3.
What are the key properties of 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 312.46 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 886752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).