methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

C25H20BrNO6 — CID 129150451

IUPACmethyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C25H20BrNO6/c1-31-17-12-18-21(27-13-17)24(30)20(22(28)32-2)19(14-6-4-3-5-7-14)25(33-18,23(24)29)15-8-10-16(26)11-9-15/h3-13,19-20,30H,1-2H3/t19?,20?,24-,25+/m1/s1
InChIKeyGVVHVAUWWCHYDZ-BSBIAVROSA-N
MW510.34 g/mol
LogP3.48
Rot. Bonds4

About methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 129150451) has the molecular formula C25H20BrNO6 and a molecular weight of 510.34 g/mol. Its IUPAC name is methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID129150451
Molecular FormulaC25H20BrNO6
Molecular Weight510.34 g/mol
Exact Mass509.05
IUPAC Namemethyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C25H20BrNO6/c1-31-17-12-18-21(27-13-17)24(30)20(22(28)32-2)19(14-6-4-3-5-7-14)25(33-18,23(24)29)15-8-10-16(26)11-9-15/h3-13,19-20,30H,1-2H3/t19?,20?,24-,25+/m1/s1
InChIKeyGVVHVAUWWCHYDZ-BSBIAVROSA-N
XLogP3.48
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate 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

methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 175767159
(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 129139040
(1R,10S,11S)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 129139225
methyl (1S,9R,10S,11R)-9-(4-bromophenyl)-5-chloro-10-phenyl-8,13-dioxa-3-azatetracyclo[7.4.0.01,12.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 129156145
methyl (1R,10S,11S)-9-(4-bromophenyl)-1,12,12-trihydroxy-3,5-dimethoxy-10-phenyl-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787864
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129155806
methyl 3-(4-bromophenyl)-9-chloro-6-hydroxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
CID 129150561
(1R,10S,11S)-9-(4-bromophenyl)-1-hydroxy-3-methoxy-11-morpholin-4-ylsulfonyl-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-one
CID 129138887
bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
CID 159454695
methyl (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
CID 155631821
methyl (1R,8R,9S,10R)-8-(4-bromophenyl)-1,11-dihydroxy-4-[(4-methoxyphenyl)methyl]-9-phenyl-7-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2,5-diene-10-carboxylate
CID 129180116
2-(4-bromophenyl)-7-chloro-3-hydroxypyrano[3,2-b]pyridin-4-one;(E)-3-(4-bromophenyl)-1-(5-chloro-3-hydroxy-2-pyridinyl)prop-2-en-1-one;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-isocyanophenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (1R,9R)-9-(4-bromophenyl)-5-chloro-1-hydroxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate;methyl (E)-3-phenylprop-2-enoate
CID 160734979

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 129150451) is methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is COC(=O)C1C(c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is GVVHVAUWWCHYDZ-BSBIAVROSA-N. The full InChI is InChI=1S/C25H20BrNO6/c1-31-17-12-18-21(27-13-17)24(30)20(22(28)32-2)19(14-6-4-3-5-7-14)25(33-18,23(24)29)15-8-10-16(26)11-9-15/h3-13,19-20,30H,1-2H3/t19?,20?,24-,25+/m1/s1.
What are the key properties of methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 510.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R)-9-(4-bromophenyl)-1-hydroxy-5-methoxy-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 129150451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).