(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid

C14H14N2O3 — CID 70453146

IUPAC(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid
SMILESO=C(O)C1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2O1
InChIInChI=1S/C14H14N2O3/c17-14(18)11-6-16-10-4-7-5-15-9-3-1-2-8(12(7)9)13(10)19-11/h1-3,5,10-11,13,15-16H,4,6H2,(H,17,18)/t10-,11?,13-/m1/s1
InChIKeyKWBAURJKQSMUKM-IAUSTGCCSA-N
MW258.28 g/mol
LogP1.21
Rot. Bonds1

About (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid

(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid (PubChem CID 70453146) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid
PubChem CID70453146
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid
SMILESO=C(O)C1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2O1
InChIInChI=1S/C14H14N2O3/c17-14(18)11-6-16-10-4-7-5-15-9-3-1-2-8(12(7)9)13(10)19-11/h1-3,5,10-11,13,15-16H,4,6H2,(H,17,18)/t10-,11?,13-/m1/s1
InChIKeyKWBAURJKQSMUKM-IAUSTGCCSA-N
XLogP1.21
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid?
The IUPAC name of (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid (CID 70453146) is (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid.
What is the SMILES notation for (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid?
The canonical SMILES for (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid is O=C(O)C1CN[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2O1.
What is the InChIKey of (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid?
The InChIKey is KWBAURJKQSMUKM-IAUSTGCCSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-14(18)11-6-16-10-4-7-5-15-9-3-1-2-8(12(7)9)13(10)19-11/h1-3,5,10-11,13,15-16H,4,6H2,(H,17,18)/t10-,11?,13-/m1/s1.
What are the key properties of (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid?
(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid is sourced from PubChem (CID 70453146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).