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

C16H19NO2 — CID 51414254

IUPAC(1S,11R,12R,15S)-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]2CC[C@H]3c4ccccc4CCN3[C@H]21
InChIInChI=1S/C16H19NO2/c1-10-15-13(16(18)19-10)6-7-14-12-5-3-2-4-11(12)8-9-17(14)15/h2-5,10,13-15H,6-9H2,1H3/t10-,13+,14+,15+/m1/s1
InChIKeyRFAUXYMFAVVSFU-KJEVXHAQSA-N
MW257.33 g/mol
LogP2.31
Rot. Bonds

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

(1S,11R,12R,15S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (PubChem CID 51414254) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,11R,12R,15S)-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,12R,15S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
PubChem CID51414254
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,11R,12R,15S)-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]2CC[C@H]3c4ccccc4CCN3[C@H]21
InChIInChI=1S/C16H19NO2/c1-10-15-13(16(18)19-10)6-7-14-12-5-3-2-4-11(12)8-9-17(14)15/h2-5,10,13-15H,6-9H2,1H3/t10-,13+,14+,15+/m1/s1
InChIKeyRFAUXYMFAVVSFU-KJEVXHAQSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,11R,12R,15S)-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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Launch Full Analysis

Related Compounds

(1S,11S,12S,15R)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
CID 124540317
(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
(1R,11R,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
CID 6572073
(1S,12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
CID 7091393
3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
CID 90705389
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
(4S,10R)-4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
CID 933532
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110
2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 102418176
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
(6S,11bR)-6-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 125486895
2-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 135003203

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,15S)-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,12R,15S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (CID 51414254) is (1S,11R,12R,15S)-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,12R,15S)-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,12R,15S)-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]2CC[C@H]3c4ccccc4CCN3[C@H]21.
What is the InChIKey of (1S,11R,12R,15S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The InChIKey is RFAUXYMFAVVSFU-KJEVXHAQSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-15-13(16(18)19-10)6-7-14-12-5-3-2-4-11(12)8-9-17(14)15/h2-5,10,13-15H,6-9H2,1H3/t10-,13+,14+,15+/m1/s1.
What are the key properties of (1S,11R,12R,15S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
(1S,11R,12R,15S)-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 257.33 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R,15S)-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 51414254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).