(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene

C13H16N2O — CID 10176764

IUPAC(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene
SMILESc1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3
InChIInChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1
InChIKeySUPRUPHAEXPGPF-QWHCGFSZSA-N
MW216.28 g/mol
LogP1.48
Rot. Bonds

About (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene

(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene (PubChem CID 10176764) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene
PubChem CID10176764
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene
SMILESc1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3
InChIInChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1
InChIKeySUPRUPHAEXPGPF-QWHCGFSZSA-N
XLogP1.48
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene?
The IUPAC name of (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene (CID 10176764) is (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene.
What is the SMILES notation for (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene?
The canonical SMILES for (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene is c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3.
What is the InChIKey of (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene?
The InChIKey is SUPRUPHAEXPGPF-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1.
What are the key properties of (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene?
(1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene has a molecular weight of 216.28 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-9-oxa-4,13-diazatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6-triene is sourced from PubChem (CID 10176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).