(1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

C16H19NO3 — CID 92508924

IUPAC(1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O
InChIInChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/t9-,12-,13-,14-,15-/m0/s1
InChIKeyMPEJFJFZVUSBET-IRKCQTEASA-N
MW273.33 g/mol
LogP1.28
Rot. Bonds

About (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

(1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (PubChem CID 92508924) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
PubChem CID92508924
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O
InChIInChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/t9-,12-,13-,14-,15-/m0/s1
InChIKeyMPEJFJFZVUSBET-IRKCQTEASA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (CID 92508924) is (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one is C[C@@H]1OC(=O)[C@@H]2[C@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O.
What is the InChIKey of (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The InChIKey is MPEJFJFZVUSBET-IRKCQTEASA-N. The full InChI is InChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/t9-,12-,13-,14-,15-/m0/s1.
What are the key properties of (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
(1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one has a molecular weight of 273.33 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,15R,16S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one is sourced from PubChem (CID 92508924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).