(1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid

C14H16N2O3 — CID 174234470

IUPAC(1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid
SMILESO=C(O)[C@@]12CCCN1[C@@H]1c3cccnc3OC[C@@H]1C2
InChIInChI=1S/C14H16N2O3/c17-13(18)14-4-2-6-16(14)11-9(7-14)8-19-12-10(11)3-1-5-15-12/h1,3,5,9,11H,2,4,6-8H2,(H,17,18)/t9-,11-,14-/m0/s1
InChIKeyZXYNEEQIXVVCTC-CHIMOYNISA-N
MW260.29 g/mol
LogP1.45
Rot. Bonds1

About (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid

(1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid (PubChem CID 174234470) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid.

Molecular Properties

Compound Name(1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid
PubChem CID174234470
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid
SMILESO=C(O)[C@@]12CCCN1[C@@H]1c3cccnc3OC[C@@H]1C2
InChIInChI=1S/C14H16N2O3/c17-13(18)14-4-2-6-16(14)11-9(7-14)8-19-12-10(11)3-1-5-15-12/h1,3,5,9,11H,2,4,6-8H2,(H,17,18)/t9-,11-,14-/m0/s1
InChIKeyZXYNEEQIXVVCTC-CHIMOYNISA-N
XLogP1.45
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid?
The IUPAC name of (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid (CID 174234470) is (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid.
What is the SMILES notation for (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid?
The canonical SMILES for (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid is O=C(O)[C@@]12CCCN1[C@@H]1c3cccnc3OC[C@@H]1C2.
What is the InChIKey of (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid?
The InChIKey is ZXYNEEQIXVVCTC-CHIMOYNISA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13(18)14-4-2-6-16(14)11-9(7-14)8-19-12-10(11)3-1-5-15-12/h1,3,5,9,11H,2,4,6-8H2,(H,17,18)/t9-,11-,14-/m0/s1.
What are the key properties of (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid?
(1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12S)-8-oxa-6,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylic acid is sourced from PubChem (CID 174234470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).