(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene

C18H20N2O2 — CID 134969849

IUPAC(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2c2nn(Cc3ccccc3)cc21
InChIInChI=1S/C18H20N2O2/c1-18(2)21-16-12-8-13(17(16)22-18)15-14(12)10-20(19-15)9-11-6-4-3-5-7-11/h3-7,10,12-13,16-17H,8-9H2,1-2H3/t12-,13+,16-,17+/m1/s1
InChIKeyAKFZQEAGLKDSDC-GFOFROLCSA-N
MW296.37 g/mol
LogP3.04
Rot. Bonds2

About (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene

(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene (PubChem CID 134969849) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene.

Molecular Properties

Compound Name(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene
PubChem CID134969849
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2c2nn(Cc3ccccc3)cc21
InChIInChI=1S/C18H20N2O2/c1-18(2)21-16-12-8-13(17(16)22-18)15-14(12)10-20(19-15)9-11-6-4-3-5-7-11/h3-7,10,12-13,16-17H,8-9H2,1-2H3/t12-,13+,16-,17+/m1/s1
InChIKeyAKFZQEAGLKDSDC-GFOFROLCSA-N
XLogP3.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene?
The IUPAC name of (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene (CID 134969849) is (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene.
What is the SMILES notation for (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene?
The canonical SMILES for (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2c2nn(Cc3ccccc3)cc21.
What is the InChIKey of (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene?
The InChIKey is AKFZQEAGLKDSDC-GFOFROLCSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(2)21-16-12-8-13(17(16)22-18)15-14(12)10-20(19-15)9-11-6-4-3-5-7-11/h3-7,10,12-13,16-17H,8-9H2,1-2H3/t12-,13+,16-,17+/m1/s1.
What are the key properties of (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene?
(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene has a molecular weight of 296.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene is sourced from PubChem (CID 134969849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).