(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene

C13H13N3O — CID 42611542

IUPAC(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene
SMILESc1ccc2c(c1)CC[C@H]1OCc3cnnn3[C@H]21
InChIInChI=1S/C13H13N3O/c1-2-4-11-9(3-1)5-6-12-13(11)16-10(8-17-12)7-14-15-16/h1-4,7,12-13H,5-6,8H2/t12-,13-/m1/s1
InChIKeyAPYJKSRJVMOJFX-CHWSQXEVSA-N
MW227.27 g/mol
LogP1.71
Rot. Bonds

About (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene

(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene (PubChem CID 42611542) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene.

Molecular Properties

Compound Name(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene
PubChem CID42611542
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene
SMILESc1ccc2c(c1)CC[C@H]1OCc3cnnn3[C@H]21
InChIInChI=1S/C13H13N3O/c1-2-4-11-9(3-1)5-6-12-13(11)16-10(8-17-12)7-14-15-16/h1-4,7,12-13H,5-6,8H2/t12-,13-/m1/s1
InChIKeyAPYJKSRJVMOJFX-CHWSQXEVSA-N
XLogP1.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 118778562
[2-(2-fluorophenyl)phenyl]-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118779013
(2-methylsulfanylphenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
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(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
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CID 118770764
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Frequently Asked Questions

What is the IUPAC name of (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene?
The IUPAC name of (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene (CID 42611542) is (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene.
What is the SMILES notation for (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene?
The canonical SMILES for (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene is c1ccc2c(c1)CC[C@H]1OCc3cnnn3[C@H]21.
What is the InChIKey of (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene?
The InChIKey is APYJKSRJVMOJFX-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-4-11-9(3-1)5-6-12-13(11)16-10(8-17-12)7-14-15-16/h1-4,7,12-13H,5-6,8H2/t12-,13-/m1/s1.
What are the key properties of (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene?
(1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene has a molecular weight of 227.27 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-11-oxa-15,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13,15-pentaene is sourced from PubChem (CID 42611542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).