(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one

C19H19NO3 — CID 138713942

IUPAC(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one
SMILESCOc1ccc2c3c1OC1C(=O)CC=C4[C@@H]5N(C)CC5(C2)C[C@]431
InChIInChI=1S/C19H19NO3/c1-20-9-18-7-10-3-6-13(22-2)15-14(10)19(8-18)11(16(18)20)4-5-12(21)17(19)23-15/h3-4,6,16-17H,5,7-9H2,1-2H3/t16-,17?,18?,19-/m0/s1
InChIKeyBIKYUWYTSNJSGQ-RGVPCPSESA-N
MW309.37 g/mol
LogP1.85
Rot. Bonds1

About (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one

(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one (PubChem CID 138713942) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one.

Molecular Properties

Compound Name(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one
PubChem CID138713942
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one
SMILESCOc1ccc2c3c1OC1C(=O)CC=C4[C@@H]5N(C)CC5(C2)C[C@]431
InChIInChI=1S/C19H19NO3/c1-20-9-18-7-10-3-6-13(22-2)15-14(10)19(8-18)11(16(18)20)4-5-12(21)17(19)23-15/h3-4,6,16-17H,5,7-9H2,1-2H3/t16-,17?,18?,19-/m0/s1
InChIKeyBIKYUWYTSNJSGQ-RGVPCPSESA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one with MolForge

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Related Compounds

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CID 53497301
(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
(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one
CID 10041391
(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 67076419
(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,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 98457647
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
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(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
CID 138455078
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one?
The IUPAC name of (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one (CID 138713942) is (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one.
What is the SMILES notation for (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one?
The canonical SMILES for (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one is COc1ccc2c3c1OC1C(=O)CC=C4[C@@H]5N(C)CC5(C2)C[C@]431.
What is the InChIKey of (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one?
The InChIKey is BIKYUWYTSNJSGQ-RGVPCPSESA-N. The full InChI is InChI=1S/C19H19NO3/c1-20-9-18-7-10-3-6-13(22-2)15-14(10)19(8-18)11(16(18)20)4-5-12(21)17(19)23-15/h3-4,6,16-17H,5,7-9H2,1-2H3/t16-,17?,18?,19-/m0/s1.
What are the key properties of (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one?
(4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one has a molecular weight of 309.37 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,17S)-12-methoxy-3-methyl-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-5,11,13,15-tetraen-8-one is sourced from PubChem (CID 138713942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).