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

C17H21NO2 — CID 23266756

IUPAC(1R,11S,12R,15R)-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-/m1/s1
InChIKeySDZGJSXWMYPUNQ-BNGXUDDSSA-N
MW271.36 g/mol
LogP2.70
Rot. Bonds

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

(1R,11S,12R,15R)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (PubChem CID 23266756) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,11S,12R,15R)-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,12R,15R)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
PubChem CID23266756
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,11S,12R,15R)-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-/m1/s1
InChIKeySDZGJSXWMYPUNQ-BNGXUDDSSA-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,12R,15R)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R)-N,N-dimethyl-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10829834
15-Methyl-8-aza-16-oxagona-1,3,5(10),13-tetraen-17-one
CID 125981
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,3-diethyloxolan-2-one
CID 76319110
US10584134, Example 1-9
CID 68085254
12-Methyl-13-oxa-10-azatetracyclo[8.7.0.0{2,7}.0{11,15}]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 3637112
(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
CID 102482111
3-O-ethyl 1-O,2-O-dimethyl (1R,2S,3S,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
CID 139190150
diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398913
dipropan-2-yl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 122203039
ethyl rel-(4aR,6R,8aS)-2-(4-fluorobenzyl)-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate
CID 145928086
ethyl rel-(4aR,6R,8aS)-2-(2-fluoro-5-methylbenzyl)-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate
CID 145938622
ethyl rel-(4aR,6R,8aS)-2-(2,3-difluorobenzyl)-6-(4-morpholinyl)octahydro-8a(1H)-isoquinolinecarboxylate
CID 146045034

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,15R)-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,12R,15R)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (CID 23266756) is (1R,11S,12R,15R)-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,12R,15R)-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,12R,15R)-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,12R,15R)-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-BNGXUDDSSA-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-/m1/s1.
What are the key properties of (1R,11S,12R,15R)-12,15-dimethyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
(1R,11S,12R,15R)-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,12R,15R)-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 23266756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).