(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione

C17H17NO4 — CID 933517

IUPAC(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
SMILESCOc1ccc2c(c1)CCN1C3=C(C(=O)C[C@@H]21)C(=O)O[C@@H]3C
InChIInChI=1S/C17H17NO4/c1-9-16-15(17(20)22-9)14(19)8-13-12-4-3-11(21-2)7-10(12)5-6-18(13)16/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-,13+/m1/s1
InChIKeySWVAAXVZZQDMOJ-RNCFNFMXSA-N
MW299.33 g/mol
LogP1.77
Rot. Bonds1

About (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione

(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione (PubChem CID 933517) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione.

Molecular Properties

Compound Name(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
PubChem CID933517
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
SMILESCOc1ccc2c(c1)CCN1C3=C(C(=O)C[C@@H]21)C(=O)O[C@@H]3C
InChIInChI=1S/C17H17NO4/c1-9-16-15(17(20)22-9)14(19)8-13-12-4-3-11(21-2)7-10(12)5-6-18(13)16/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-,13+/m1/s1
InChIKeySWVAAXVZZQDMOJ-RNCFNFMXSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione with MolForge

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Related Compounds

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CID 7078071
2-(3-bromopropylamino)-9-methoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizin-4-one
CID 10021730
(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
5-methoxy-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-16-one
CID 23262749
13,14-dimethoxy-4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895736
9-methoxy-1,2-dimethyl-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 142184615
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
(1S,11S,15R)-5-methoxy-15-methyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
CID 10446656
4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895735
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CID 167840344

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione?
The IUPAC name of (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione (CID 933517) is (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione.
What is the SMILES notation for (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione?
The canonical SMILES for (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione is COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@@H]21)C(=O)O[C@@H]3C.
What is the InChIKey of (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione?
The InChIKey is SWVAAXVZZQDMOJ-RNCFNFMXSA-N. The full InChI is InChI=1S/C17H17NO4/c1-9-16-15(17(20)22-9)14(19)8-13-12-4-3-11(21-2)7-10(12)5-6-18(13)16/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione?
(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione has a molecular weight of 299.33 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione is sourced from PubChem (CID 933517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).