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

C17H21NO2 — CID 91732687

IUPAC(1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
SMILESC[C@@H]1OC(=O)[C@@]2(C)CC[C@@H]3c4ccccc4CCN3[C@H]12
InChIInChI=1S/C17H21NO2/c1-11-15-17(2,16(19)20-11)9-7-14-13-6-4-3-5-12(13)8-10-18(14)15/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+,17-/m0/s1
InChIKeySDZGJSXWMYPUNQ-OFSOMGBPSA-N
MW271.36 g/mol
LogP2.70
Rot. Bonds

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

(1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (PubChem CID 91732687) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
PubChem CID91732687
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
SMILESC[C@@H]1OC(=O)[C@@]2(C)CC[C@@H]3c4ccccc4CCN3[C@H]12
InChIInChI=1S/C17H21NO2/c1-11-15-17(2,16(19)20-11)9-7-14-13-6-4-3-5-12(13)8-10-18(14)15/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+,17-/m0/s1
InChIKeySDZGJSXWMYPUNQ-OFSOMGBPSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The IUPAC name of (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (CID 91732687) is (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The canonical SMILES for (1R,11S,12S,15S)-12,15-dimethyl-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@@]2(C)CC[C@@H]3c4ccccc4CCN3[C@H]12.
What is the InChIKey of (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The InChIKey is SDZGJSXWMYPUNQ-OFSOMGBPSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-15-17(2,16(19)20-11)9-7-14-13-6-4-3-5-12(13)8-10-18(14)15/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+,17-/m0/s1.
What are the key properties of (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
(1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one has a molecular weight of 271.36 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12S,15S)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one is sourced from PubChem (CID 91732687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).