5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C20H20N2O3 — CID 14940065

IUPAC5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESO=C1C2(c3ccc(O)cc3)CN3CN(C2)CC1(c1ccc(O)cc1)C3
InChIInChI=1S/C20H20N2O3/c23-16-5-1-14(2-6-16)19-9-21-11-20(18(19)25,12-22(10-19)13-21)15-3-7-17(24)8-4-15/h1-8,23-24H,9-13H2
InChIKeyRMLVIUGCAFFMOL-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.45
Rot. Bonds2

About 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 14940065) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID14940065
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESO=C1C2(c3ccc(O)cc3)CN3CN(C2)CC1(c1ccc(O)cc1)C3
InChIInChI=1S/C20H20N2O3/c23-16-5-1-14(2-6-16)19-9-21-11-20(18(19)25,12-22(10-19)13-21)15-3-7-17(24)8-4-15/h1-8,23-24H,9-13H2
InChIKeyRMLVIUGCAFFMOL-UHFFFAOYSA-N
XLogP1.45
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 14940065) is 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is O=C1C2(c3ccc(O)cc3)CN3CN(C2)CC1(c1ccc(O)cc1)C3.
What is the InChIKey of 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is RMLVIUGCAFFMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-16-5-1-14(2-6-16)19-9-21-11-20(18(19)25,12-22(10-19)13-21)15-3-7-17(24)8-4-15/h1-8,23-24H,9-13H2.
What are the key properties of 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 336.39 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 14940065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).