12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one

C17H21NO4 — CID 134836080

IUPAC12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one
SMILESCOc1cc(O)c2c(c1C)C(=O)N1C2OCC2CCCCC21
InChIInChI=1S/C17H21NO4/c1-9-13(21-2)7-12(19)15-14(9)16(20)18-11-6-4-3-5-10(11)8-22-17(15)18/h7,10-11,17,19H,3-6,8H2,1-2H3
InChIKeyMSYBXCVVBPRMAQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.75
Rot. Bonds1

About 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one

12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one (PubChem CID 134836080) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one.

Molecular Properties

Compound Name12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one
PubChem CID134836080
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one
SMILESCOc1cc(O)c2c(c1C)C(=O)N1C2OCC2CCCCC21
InChIInChI=1S/C17H21NO4/c1-9-13(21-2)7-12(19)15-14(9)16(20)18-11-6-4-3-5-10(11)8-22-17(15)18/h7,10-11,17,19H,3-6,8H2,1-2H3
InChIKeyMSYBXCVVBPRMAQ-UHFFFAOYSA-N
XLogP2.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one with MolForge

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Related Compounds

6-(3,7-Dimethyl-2,6-octadienyl)-2,3-dihydro-7-hydroxy-5-methoxy-2-(2-phenylethyl)-1H-isoindol-1-one, 9CI
CID 131752403
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
Stachyflin
CID 493326
Hericerin
CID 102195678
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955597
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598
CID 123586886
CID 123586886
Hericenone B
CID 14482559
(2,4-Dihydroxy-5-isopropylphenyl)[4-(2-dimethylaminoethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955513
(2,4-Dihydroxy-5-isopropyl-phenyl)-[4-(3-morpholin-4-yl-propoxy)-1,3-dihydro-isoindol-2-yl]methanone
CID 11955551
4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
CID 53390432

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one?
The IUPAC name of 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one (CID 134836080) is 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one.
What is the SMILES notation for 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one?
The canonical SMILES for 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one is COc1cc(O)c2c(c1C)C(=O)N1C2OCC2CCCCC21.
What is the InChIKey of 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one?
The InChIKey is MSYBXCVVBPRMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-9-13(21-2)7-12(19)15-14(9)16(20)18-11-6-4-3-5-10(11)8-22-17(15)18/h7,10-11,17,19H,3-6,8H2,1-2H3.
What are the key properties of 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one?
12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one has a molecular weight of 303.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-14-methoxy-15-methyl-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-11(16),12,14-trien-17-one is sourced from PubChem (CID 134836080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).