(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene

C17H18N2O2 — CID 101399870

IUPAC(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2c2c1cnn2-c1ccccc1
InChIInChI=1S/C17H18N2O2/c1-17(2)20-15-11-8-12(16(15)21-17)14-13(11)9-18-19(14)10-6-4-3-5-7-10/h3-7,9,11-12,15-16H,8H2,1-2H3/t11-,12+,15-,16+/m1/s1
InChIKeyWRHRFIYCLXTHSI-KOZAUXTDSA-N
MW282.34 g/mol
LogP2.98
Rot. Bonds1

About (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene

(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene (PubChem CID 101399870) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene.

Molecular Properties

Compound Name(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene
PubChem CID101399870
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2c2c1cnn2-c1ccccc1
InChIInChI=1S/C17H18N2O2/c1-17(2)20-15-11-8-12(16(15)21-17)14-13(11)9-18-19(14)10-6-4-3-5-7-10/h3-7,9,11-12,15-16H,8H2,1-2H3/t11-,12+,15-,16+/m1/s1
InChIKeyWRHRFIYCLXTHSI-KOZAUXTDSA-N
XLogP2.98
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene?
The IUPAC name of (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene (CID 101399870) is (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene.
What is the SMILES notation for (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene?
The canonical SMILES for (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2c2c1cnn2-c1ccccc1.
What is the InChIKey of (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene?
The InChIKey is WRHRFIYCLXTHSI-KOZAUXTDSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-17(2)20-15-11-8-12(16(15)21-17)14-13(11)9-18-19(14)10-6-4-3-5-7-10/h3-7,9,11-12,15-16H,8H2,1-2H3/t11-,12+,15-,16+/m1/s1.
What are the key properties of (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene?
(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene has a molecular weight of 282.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene is sourced from PubChem (CID 101399870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).