(1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one

C19H21NO3 — CID 153337356

IUPAC(1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one
SMILESCOc1ccc2c3c1OC1C(=O)CCC45CN(C)C(C2)C4[C@@]31C5
InChIInChI=1S/C19H21NO3/c1-20-9-18-6-5-12(21)17-19(8-18)14-10(7-11(20)16(18)19)3-4-13(22-2)15(14)23-17/h3-4,11,16-17H,5-9H2,1-2H3/t11?,16?,17?,18?,19-/m1/s1
InChIKeyMLFNZXCYVVEVFR-VUBLGLKQSA-N
MW311.38 g/mol
LogP1.93
Rot. Bonds1

About (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one

(1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one (PubChem CID 153337356) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one
PubChem CID153337356
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one
SMILESCOc1ccc2c3c1OC1C(=O)CCC45CN(C)C(C2)C4[C@@]31C5
InChIInChI=1S/C19H21NO3/c1-20-9-18-6-5-12(21)17-19(8-18)14-10(7-11(20)16(18)19)3-4-13(22-2)15(14)23-17/h3-4,11,16-17H,5-9H2,1-2H3/t11?,16?,17?,18?,19-/m1/s1
InChIKeyMLFNZXCYVVEVFR-VUBLGLKQSA-N
XLogP1.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one with MolForge

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Related Compounds

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(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
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(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
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CID 122691109
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
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(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420

Frequently Asked Questions

What is the IUPAC name of (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one?
The IUPAC name of (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one (CID 153337356) is (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one?
The canonical SMILES for (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one is COc1ccc2c3c1OC1C(=O)CCC45CN(C)C(C2)C4[C@@]31C5.
What is the InChIKey of (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one?
The InChIKey is MLFNZXCYVVEVFR-VUBLGLKQSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20-9-18-6-5-12(21)17-19(8-18)14-10(7-11(20)16(18)19)3-4-13(22-2)15(14)23-17/h3-4,11,16-17H,5-9H2,1-2H3/t11?,16?,17?,18?,19-/m1/s1.
What are the key properties of (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one?
(1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one has a molecular weight of 311.38 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R)-6-methoxy-15-methyl-8-oxa-15-azahexacyclo[11.4.1.13,16.01,9.02,7.013,17]nonadeca-2,4,6-trien-10-one is sourced from PubChem (CID 153337356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).