(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one

C14H18N2O — CID 54520436

IUPAC(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
SMILESNc1ccc2c(c1)C(=O)C[C@H]1CCNC[C@@H]1C2
InChIInChI=1S/C14H18N2O/c15-12-2-1-10-5-11-8-16-4-3-9(11)6-14(17)13(10)7-12/h1-2,7,9,11,16H,3-6,8,15H2/t9-,11+/m1/s1
InChIKeyYPKVJIYOEYTIIX-KOLCDFICSA-N
MW230.31 g/mol
LogP1.62
Rot. Bonds

About (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one

(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one (PubChem CID 54520436) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one.

Molecular Properties

Compound Name(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
PubChem CID54520436
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
SMILESNc1ccc2c(c1)C(=O)C[C@H]1CCNC[C@@H]1C2
InChIInChI=1S/C14H18N2O/c15-12-2-1-10-5-11-8-16-4-3-9(11)6-14(17)13(10)7-12/h1-2,7,9,11,16H,3-6,8,15H2/t9-,11+/m1/s1
InChIKeyYPKVJIYOEYTIIX-KOLCDFICSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
The IUPAC name of (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one (CID 54520436) is (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one.
What is the SMILES notation for (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
The canonical SMILES for (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one is Nc1ccc2c(c1)C(=O)C[C@H]1CCNC[C@@H]1C2.
What is the InChIKey of (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
The InChIKey is YPKVJIYOEYTIIX-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18N2O/c15-12-2-1-10-5-11-8-16-4-3-9(11)6-14(17)13(10)7-12/h1-2,7,9,11,16H,3-6,8,15H2/t9-,11+/m1/s1.
What are the key properties of (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one has a molecular weight of 230.31 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one is sourced from PubChem (CID 54520436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).