[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol

C19H25BrN2O4 — CID 91243462

IUPAC[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
SMILESCON=C1C[C@@H](C)[C@]23C[C@@H](CO)NCc4cc(OC)c(Br)c(c42)O[C@@H]3C1
InChIInChI=1S/C19H25BrN2O4/c1-10-4-12(22-25-3)6-15-19(10)7-13(9-23)21-8-11-5-14(24-2)17(20)18(26-15)16(11)19/h5,10,13,15,21,23H,4,6-9H2,1-3H3/t10-,13+,15-,19+/m1/s1
InChIKeyGLLOGWQUIMKTDD-SKUYYQHLSA-N
MW425.32 g/mol
LogP2.74
Rot. Bonds3

About [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol

[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol (PubChem CID 91243462) has the molecular formula C19H25BrN2O4 and a molecular weight of 425.32 g/mol. Its IUPAC name is [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol.

Molecular Properties

Compound Name[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
PubChem CID91243462
Molecular FormulaC19H25BrN2O4
Molecular Weight425.32 g/mol
Exact Mass424.10
IUPAC Name[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
SMILESCON=C1C[C@@H](C)[C@]23C[C@@H](CO)NCc4cc(OC)c(Br)c(c42)O[C@@H]3C1
InChIInChI=1S/C19H25BrN2O4/c1-10-4-12(22-25-3)6-15-19(10)7-13(9-23)21-8-11-5-14(24-2)17(20)18(26-15)16(11)19/h5,10,13,15,21,23H,4,6-9H2,1-3H3/t10-,13+,15-,19+/m1/s1
InChIKeyGLLOGWQUIMKTDD-SKUYYQHLSA-N
XLogP2.74
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol with MolForge

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Related Compounds

[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91208690
[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-4-undecyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91418227
[(1S,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 101121301
[(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 39345525
[(3S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 130682443
N'-[(1R,3S,12R,16R)-9-bromo-4-(cyclopropylmethyl)-3-(hydroxymethyl)-8-methoxy-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),13-tetraen-14-yl]-4-methylbenzenesulfonohydrazide
CID 91287711
6,7-dimethoxy-3-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20566245
(7-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methanol
CID 83957143
7-bromo-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 170736167
2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
CID 18719919
N-[(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]hydroxylamine
CID 117464928
3-ethyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375759

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The IUPAC name of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol (CID 91243462) is [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol.
What is the SMILES notation for [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The canonical SMILES for [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol is CON=C1C[C@@H](C)[C@]23C[C@@H](CO)NCc4cc(OC)c(Br)c(c42)O[C@@H]3C1.
What is the InChIKey of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
The InChIKey is GLLOGWQUIMKTDD-SKUYYQHLSA-N. The full InChI is InChI=1S/C19H25BrN2O4/c1-10-4-12(22-25-3)6-15-19(10)7-13(9-23)21-8-11-5-14(24-2)17(20)18(26-15)16(11)19/h5,10,13,15,21,23H,4,6-9H2,1-3H3/t10-,13+,15-,19+/m1/s1.
What are the key properties of [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol?
[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol has a molecular weight of 425.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol is sourced from PubChem (CID 91243462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).