(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C24H27NO2 — CID 11394342

IUPAC(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3
InChIInChI=1S/C24H27NO2/c26-18-9-10-19-21(16-18)24-12-5-4-8-20(24)22(23(19)27)25(15-13-24)14-11-17-6-2-1-3-7-17/h1-3,6-7,9-10,16,20,22,26H,4-5,8,11-15H2/t20-,22-,24+/m0/s1
InChIKeyUWKQEYUXARXPSA-ODGPQVTHSA-N
MW361.49 g/mol
LogP4.33
Rot. Bonds3

About (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 11394342) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID11394342
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3
InChIInChI=1S/C24H27NO2/c26-18-9-10-19-21(16-18)24-12-5-4-8-20(24)22(23(19)27)25(15-13-24)14-11-17-6-2-1-3-7-17/h1-3,6-7,9-10,16,20,22,26H,4-5,8,11-15H2/t20-,22-,24+/m0/s1
InChIKeyUWKQEYUXARXPSA-ODGPQVTHSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 11394342) is (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3.
What is the InChIKey of (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is UWKQEYUXARXPSA-ODGPQVTHSA-N. The full InChI is InChI=1S/C24H27NO2/c26-18-9-10-19-21(16-18)24-12-5-4-8-20(24)22(23(19)27)25(15-13-24)14-11-17-6-2-1-3-7-17/h1-3,6-7,9-10,16,20,22,26H,4-5,8,11-15H2/t20-,22-,24+/m0/s1.
What are the key properties of (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 361.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 11394342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).