(11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile

C20H14N2O2S — CID 101260286

IUPAC(11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile
SMILESN#CC1=C2Sc3ccccc3N2[C@@H](c2ccccc2)[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C20H14N2O2S/c21-10-13-17-14(11-24-20(17)23)18(12-6-2-1-3-7-12)22-15-8-4-5-9-16(15)25-19(13)22/h1-9,14,17-18H,11H2/t14-,17-,18-/m0/s1
InChIKeyMNCQFQOCEWTPCF-WBAXXEDZSA-N
MW346.41 g/mol
LogP3.88
Rot. Bonds1

About (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile

(11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile (PubChem CID 101260286) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile.

Molecular Properties

Compound Name(11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile
PubChem CID101260286
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name(11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile
SMILESN#CC1=C2Sc3ccccc3N2[C@@H](c2ccccc2)[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C20H14N2O2S/c21-10-13-17-14(11-24-20(17)23)18(12-6-2-1-3-7-12)22-15-8-4-5-9-16(15)25-19(13)22/h1-9,14,17-18H,11H2/t14-,17-,18-/m0/s1
InChIKeyMNCQFQOCEWTPCF-WBAXXEDZSA-N
XLogP3.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile?
The IUPAC name of (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile (CID 101260286) is (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile.
What is the SMILES notation for (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile?
The canonical SMILES for (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile is N#CC1=C2Sc3ccccc3N2[C@@H](c2ccccc2)[C@H]2COC(=O)[C@@H]12.
What is the InChIKey of (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile?
The InChIKey is MNCQFQOCEWTPCF-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H14N2O2S/c21-10-13-17-14(11-24-20(17)23)18(12-6-2-1-3-7-12)22-15-8-4-5-9-16(15)25-19(13)22/h1-9,14,17-18H,11H2/t14-,17-,18-/m0/s1.
What are the key properties of (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile?
(11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile has a molecular weight of 346.41 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S,16R)-12-oxo-16-phenyl-13-oxa-8-thia-1-azatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraene-10-carbonitrile is sourced from PubChem (CID 101260286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).