(1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one

C19H25NO2 — CID 163995750

IUPAC(1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one
SMILESCOc1ccc2c(c1)CCCN1C(=O)CC3[C@H](C)[C@@H](C)C[C@]231
InChIInChI=1S/C19H25NO2/c1-12-11-19-16-7-6-15(22-3)9-14(16)5-4-8-20(19)18(21)10-17(19)13(12)2/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3/t12-,13+,17?,19-/m0/s1
InChIKeyUEOAOGFNXJJJCJ-LWAFPMBPSA-N
MW299.41 g/mol
LogP3.36
Rot. Bonds1

About (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one

(1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one (PubChem CID 163995750) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one.

Molecular Properties

Compound Name(1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one
PubChem CID163995750
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one
SMILESCOc1ccc2c(c1)CCCN1C(=O)CC3[C@H](C)[C@@H](C)C[C@]231
InChIInChI=1S/C19H25NO2/c1-12-11-19-16-7-6-15(22-3)9-14(16)5-4-8-20(19)18(21)10-17(19)13(12)2/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3/t12-,13+,17?,19-/m0/s1
InChIKeyUEOAOGFNXJJJCJ-LWAFPMBPSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one?
The IUPAC name of (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one (CID 163995750) is (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one.
What is the SMILES notation for (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one?
The canonical SMILES for (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one is COc1ccc2c(c1)CCCN1C(=O)CC3[C@H](C)[C@@H](C)C[C@]231.
What is the InChIKey of (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one?
The InChIKey is UEOAOGFNXJJJCJ-LWAFPMBPSA-N. The full InChI is InChI=1S/C19H25NO2/c1-12-11-19-16-7-6-15(22-3)9-14(16)5-4-8-20(19)18(21)10-17(19)13(12)2/h6-7,9,12-13,17H,4-5,8,10-11H2,1-3H3/t12-,13+,17?,19-/m0/s1.
What are the key properties of (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one?
(1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one has a molecular weight of 299.41 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,16S)-5-methoxy-15,16-dimethyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 163995750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).