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

C30H27BrN2O6 — CID 129180116

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cn(Cc4ccc(OC)cc4)nc3[C@@]1(O)C2O
InChIInChI=1S/C30H27BrN2O6/c1-37-22-14-8-18(9-15-22)16-33-17-23-26(32-33)29(36)25(27(34)38-2)24(19-6-4-3-5-7-19)30(39-23,28(29)35)20-10-12-21(31)13-11-20/h3-15,17,24-25,28,35-36H,16H2,1-2H3/t24-,25+,28?,29-,30+/m1/s1
InChIKeyIKZISMHTOQTMLX-LGJFGDNBSA-N
MW591.46 g/mol
LogP4.13
Rot. Bonds6

About 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

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 (PubChem CID 129180116) has the molecular formula C30H27BrN2O6 and a molecular weight of 591.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID129180116
Molecular FormulaC30H27BrN2O6
Molecular Weight591.46 g/mol
Exact Mass590.11
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cn(Cc4ccc(OC)cc4)nc3[C@@]1(O)C2O
InChIInChI=1S/C30H27BrN2O6/c1-37-22-14-8-18(9-15-22)16-33-17-23-26(32-33)29(36)25(27(34)38-2)24(19-6-4-3-5-7-19)30(39-23,28(29)35)20-10-12-21(31)13-11-20/h3-15,17,24-25,28,35-36H,16H2,1-2H3/t24-,25+,28?,29-,30+/m1/s1
InChIKeyIKZISMHTOQTMLX-LGJFGDNBSA-N
XLogP4.13
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cn(Cc4ccc(OC)cc4)nc3[C@@]1(O)C2O.
What is the InChIKey of 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?
The InChIKey is IKZISMHTOQTMLX-LGJFGDNBSA-N. The full InChI is InChI=1S/C30H27BrN2O6/c1-37-22-14-8-18(9-15-22)16-33-17-23-26(32-33)29(36)25(27(34)38-2)24(19-6-4-3-5-7-19)30(39-23,28(29)35)20-10-12-21(31)13-11-20/h3-15,17,24-25,28,35-36H,16H2,1-2H3/t24-,25+,28?,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129180116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).