(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid

C29H23BrN2O6 — CID 129139510

IUPAC(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCOc1ccc(Cn2cc3c(n2)[C@]2(O)C(=O)[C@H](C(=O)O)[C@@H](c4ccccc4)[C@]2(c2ccc(Br)cc2)O3)cc1
InChIInChI=1S/C29H23BrN2O6/c1-37-21-13-7-17(8-14-21)15-32-16-22-25(31-32)28(36)26(33)23(27(34)35)24(18-5-3-2-4-6-18)29(28,38-22)19-9-11-20(30)12-10-19/h2-14,16,23-24,36H,15H2,1H3,(H,34,35)/t23-,24-,28+,29+/m1/s1
InChIKeyXHGZYYZIPYZPTH-YQHHHJOQSA-N
MW575.42 g/mol
LogP4.25
Rot. Bonds6

About (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid

(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (PubChem CID 129139510) has the molecular formula C29H23BrN2O6 and a molecular weight of 575.42 g/mol. Its IUPAC name is (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
PubChem CID129139510
Molecular FormulaC29H23BrN2O6
Molecular Weight575.42 g/mol
Exact Mass574.07
IUPAC Name(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid
SMILESCOc1ccc(Cn2cc3c(n2)[C@]2(O)C(=O)[C@H](C(=O)O)[C@@H](c4ccccc4)[C@]2(c2ccc(Br)cc2)O3)cc1
InChIInChI=1S/C29H23BrN2O6/c1-37-21-13-7-17(8-14-21)15-32-16-22-25(31-32)28(36)26(33)23(27(34)35)24(18-5-3-2-4-6-18)29(28,38-22)19-9-11-20(30)12-10-19/h2-14,16,23-24,36H,15H2,1H3,(H,34,35)/t23-,24-,28+,29+/m1/s1
InChIKeyXHGZYYZIPYZPTH-YQHHHJOQSA-N
XLogP4.25
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid with MolForge

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Related Compounds

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
(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
CID 175924689
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
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
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-carboxylic acid
CID 129138439
8-(4-bromophenyl)-1,11-dihydroxy-N,N,4-trimethyl-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxamide
CID 129139032
CID 174005483
CID 174005483
(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
CID 129139067
(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
(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
6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
CID 129139146
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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The IUPAC name of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid (CID 129139510) is (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid.
What is the SMILES notation for (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The canonical SMILES for (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid is COc1ccc(Cn2cc3c(n2)[C@]2(O)C(=O)[C@H](C(=O)O)[C@@H](c4ccccc4)[C@]2(c2ccc(Br)cc2)O3)cc1.
What is the InChIKey of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
The InChIKey is XHGZYYZIPYZPTH-YQHHHJOQSA-N. The full InChI is InChI=1S/C29H23BrN2O6/c1-37-21-13-7-17(8-14-21)15-32-16-22-25(31-32)28(36)26(33)23(27(34)35)24(18-5-3-2-4-6-18)29(28,38-22)19-9-11-20(30)12-10-19/h2-14,16,23-24,36H,15H2,1H3,(H,34,35)/t23-,24-,28+,29+/m1/s1.
What are the key properties of (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid?
(1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid has a molecular weight of 575.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,10R)-8-(4-bromophenyl)-1-hydroxy-4-[(4-methoxyphenyl)methyl]-11-oxo-9-phenyl-7-oxa-3,4-diazatricyclo[6.3.0.02,6]undeca-2,5-diene-10-carboxylic acid is sourced from PubChem (CID 129139510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).