(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

C17H20BrNO3 — CID 22217038

IUPAC(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
SMILESCOc1cc(Br)c2c(c1O)[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C17H20BrNO3/c1-22-14-7-12(18)10-6-13-11-3-2-9(20)8-17(11,4-5-19-13)15(10)16(14)21/h7,11,13,19,21H,2-6,8H2,1H3/t11-,13+,17-/m0/s1
InChIKeyYHPYQDQTYPQSHR-PPHDSNJXSA-N
MW366.26 g/mol
LogP2.69
Rot. Bonds1

About (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

(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 (PubChem CID 22217038) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22217038
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name(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
SMILESCOc1cc(Br)c2c(c1O)[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C17H20BrNO3/c1-22-14-7-12(18)10-6-13-11-3-2-9(20)8-17(11,4-5-19-13)15(10)16(14)21/h7,11,13,19,21H,2-6,8H2,1H3/t11-,13+,17-/m0/s1
InChIKeyYHPYQDQTYPQSHR-PPHDSNJXSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

5-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 591841
(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
(1S,9R,10R)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde
CID 174627057
(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
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88989068
(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
CID 174694724
N-[(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]benzamide
CID 90769482
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate
CID 134526055
(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 174477423
7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161353958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Br)c2c(c1O)[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3.
What is the InChIKey of (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?
The InChIKey is YHPYQDQTYPQSHR-PPHDSNJXSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-22-14-7-12(18)10-6-13-11-3-2-9(20)8-17(11,4-5-19-13)15(10)16(14)21/h7,11,13,19,21H,2-6,8H2,1H3/t11-,13+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22217038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).