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

C15H18N3O3- — CID 20754387

IUPAC(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
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)/p-1/t12-,13-/m0/s1
InChIKeyZCDOHWKMIGISHQ-STQMWFEESA-M
MW288.33 g/mol
LogP0.12
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-carboxylate

(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (PubChem CID 20754387) has the molecular formula C15H18N3O3- and a molecular weight of 288.33 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-carboxylate.

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-carboxylate
PubChem CID20754387
Molecular FormulaC15H18N3O3-
Molecular Weight288.33 g/mol
Exact Mass288.14
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-carboxylate
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)/p-1/t12-,13-/m0/s1
InChIKeyZCDOHWKMIGISHQ-STQMWFEESA-M
XLogP0.12
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-carboxylate?
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-carboxylate (CID 20754387) is (11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is ZCDOHWKMIGISHQ-STQMWFEESA-M. 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)/p-1/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-carboxylate?
(11S,16R)-3-amino-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 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-carboxylate is sourced from PubChem (CID 20754387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).