(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile

C21H17NO — CID 101179609

IUPAC(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile
SMILESN#CC1=C[C@H]2c3ccccc3[C@H](c3ccccc3)[C@H]3COC[C@@]132
InChIInChI=1S/C21H17NO/c22-11-15-10-18-16-8-4-5-9-17(16)20(14-6-2-1-3-7-14)19-12-23-13-21(15,18)19/h1-10,18-20H,12-13H2/t18-,19+,20-,21-/m0/s1
InChIKeyACTJARCKROYFAD-WOZUAGRISA-N
MW299.37 g/mol
LogP4.01
Rot. Bonds1

About (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile

(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile (PubChem CID 101179609) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile.

Molecular Properties

Compound Name(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile
PubChem CID101179609
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile
SMILESN#CC1=C[C@H]2c3ccccc3[C@H](c3ccccc3)[C@H]3COC[C@@]132
InChIInChI=1S/C21H17NO/c22-11-15-10-18-16-8-4-5-9-17(16)20(14-6-2-1-3-7-14)19-12-23-13-21(15,18)19/h1-10,18-20H,12-13H2/t18-,19+,20-,21-/m0/s1
InChIKeyACTJARCKROYFAD-WOZUAGRISA-N
XLogP4.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile?
The IUPAC name of (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile (CID 101179609) is (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile.
What is the SMILES notation for (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile?
The canonical SMILES for (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile is N#CC1=C[C@H]2c3ccccc3[C@H](c3ccccc3)[C@H]3COC[C@@]132.
What is the InChIKey of (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile?
The InChIKey is ACTJARCKROYFAD-WOZUAGRISA-N. The full InChI is InChI=1S/C21H17NO/c22-11-15-10-18-16-8-4-5-9-17(16)20(14-6-2-1-3-7-14)19-12-23-13-21(15,18)19/h1-10,18-20H,12-13H2/t18-,19+,20-,21-/m0/s1.
What are the key properties of (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile?
(2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,9R,10S)-10-phenyl-7-oxatetracyclo[9.4.0.02,5.05,9]pentadeca-1(15),3,11,13-tetraene-4-carbonitrile is sourced from PubChem (CID 101179609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).