(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

C18H20BrNO4 — CID 53241849

IUPAC(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3Cc4c(Br)cc(OC)c(O)c4[C@]2(CCN3)CC1=O
InChIInChI=1S/C18H20BrNO4/c1-23-14-6-10-12-5-9-11(19)7-15(24-2)17(22)16(9)18(10,3-4-20-12)8-13(14)21/h6-7,10,12,20,22H,3-5,8H2,1-2H3/t10?,12-,18+/m0/s1
InChIKeyWAKHJQIJWHBXFE-WYEBJZBISA-N
MW394.27 g/mol
LogP2.44
Rot. Bonds2

About (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (PubChem CID 53241849) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
PubChem CID53241849
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3Cc4c(Br)cc(OC)c(O)c4[C@]2(CCN3)CC1=O
InChIInChI=1S/C18H20BrNO4/c1-23-14-6-10-12-5-9-11(19)7-15(24-2)17(22)16(9)18(10,3-4-20-12)8-13(14)21/h6-7,10,12,20,22H,3-5,8H2,1-2H3/t10?,12-,18+/m0/s1
InChIKeyWAKHJQIJWHBXFE-WYEBJZBISA-N
XLogP2.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9R,10R)-6-bromo-3-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 22217038
4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
CID 53358974
(1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158483453
(1S,9R,10S)-3-hydroxy-6-[(1S,9R,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 25150789
(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 59868662
(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173
(1R,9R)-4-methoxy-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 121267197
(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 87910304
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928140
methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 52939421
6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 71495911

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The IUPAC name of (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (CID 53241849) is (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.
What is the SMILES notation for (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The canonical SMILES for (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is COC1=CC2[C@@H]3Cc4c(Br)cc(OC)c(O)c4[C@]2(CCN3)CC1=O.
What is the InChIKey of (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The InChIKey is WAKHJQIJWHBXFE-WYEBJZBISA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-23-14-6-10-12-5-9-11(19)7-15(24-2)17(22)16(9)18(10,3-4-20-12)8-13(14)21/h6-7,10,12,20,22H,3-5,8H2,1-2H3/t10?,12-,18+/m0/s1.
What are the key properties of (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one has a molecular weight of 394.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is sourced from PubChem (CID 53241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).