(1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one

C15H17NO3 — CID 13005865

IUPAC(1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one
SMILESCN1CC[C@@]23C[C@@H]1CC(=O)[C@@H]2Oc1ccc(O)cc13
InChIInChI=1S/C15H17NO3/c1-16-5-4-15-8-9(16)6-12(18)14(15)19-13-3-2-10(17)7-11(13)15/h2-3,7,9,14,17H,4-6,8H2,1H3/t9-,14-,15-/m0/s1
InChIKeyCCRLAAUJPGXSIB-LNHVQRHZSA-N
MW259.30 g/mol
LogP1.46
Rot. Bonds

About (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one

(1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one (PubChem CID 13005865) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one.

Molecular Properties

Compound Name(1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one
PubChem CID13005865
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one
SMILESCN1CC[C@@]23C[C@@H]1CC(=O)[C@@H]2Oc1ccc(O)cc13
InChIInChI=1S/C15H17NO3/c1-16-5-4-15-8-9(16)6-12(18)14(15)19-13-3-2-10(17)7-11(13)15/h2-3,7,9,14,17H,4-6,8H2,1H3/t9-,14-,15-/m0/s1
InChIKeyCCRLAAUJPGXSIB-LNHVQRHZSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one?
The IUPAC name of (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one (CID 13005865) is (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one.
What is the SMILES notation for (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one?
The canonical SMILES for (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one is CN1CC[C@@]23C[C@@H]1CC(=O)[C@@H]2Oc1ccc(O)cc13.
What is the InChIKey of (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one?
The InChIKey is CCRLAAUJPGXSIB-LNHVQRHZSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-5-4-15-8-9(16)6-12(18)14(15)19-13-3-2-10(17)7-11(13)15/h2-3,7,9,14,17H,4-6,8H2,1H3/t9-,14-,15-/m0/s1.
What are the key properties of (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one?
(1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one has a molecular weight of 259.30 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-4-hydroxy-13-methyl-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-10-one is sourced from PubChem (CID 13005865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).