(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid

C15H19N3O3 — CID 20754388

IUPAC(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid
SMILESNc1cc2c3c(c1)[C@@H]1CN(C(=O)O)CC[C@@H]1N3CCOC2
InChIInChI=1S/C15H19N3O3/c16-10-5-9-8-21-4-3-18-13-1-2-17(15(19)20)7-12(13)11(6-10)14(9)18/h5-6,12-13H,1-4,7-8,16H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyZCDOHWKMIGISHQ-STQMWFEESA-N
MW289.33 g/mol
LogP1.45
Rot. Bonds

About (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid

(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid (PubChem CID 20754388) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid.

Molecular Properties

Compound Name(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid
PubChem CID20754388
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid
SMILESNc1cc2c3c(c1)[C@@H]1CN(C(=O)O)CC[C@@H]1N3CCOC2
InChIInChI=1S/C15H19N3O3/c16-10-5-9-8-21-4-3-18-13-1-2-17(15(19)20)7-12(13)11(6-10)14(9)18/h5-6,12-13H,1-4,7-8,16H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyZCDOHWKMIGISHQ-STQMWFEESA-N
XLogP1.45
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid?
The IUPAC name of (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid (CID 20754388) is (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid.
What is the SMILES notation for (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid?
The canonical SMILES for (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid is Nc1cc2c3c(c1)[C@@H]1CN(C(=O)O)CC[C@@H]1N3CCOC2.
What is the InChIKey of (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid?
The InChIKey is ZCDOHWKMIGISHQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H19N3O3/c16-10-5-9-8-21-4-3-18-13-1-2-17(15(19)20)7-12(13)11(6-10)14(9)18/h5-6,12-13H,1-4,7-8,16H2,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid?
(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylic acid is sourced from PubChem (CID 20754388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).