(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C23H19BrN4O2 — CID 160772247

IUPAC(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCc1ccc([C@@H](c2cccc(Br)c2)[C@H]2Cn3ccnc3-c3c(O)c(=O)cnn32)cc1
InChIInChI=1S/C23H19BrN4O2/c1-14-5-7-15(8-6-14)20(16-3-2-4-17(24)11-16)18-13-27-10-9-25-23(27)21-22(30)19(29)12-26-28(18)21/h2-12,18,20,30H,13H2,1H3/t18-,20+/m1/s1
InChIKeyJXUYZXLIYGBYAF-QUCCMNQESA-N
MW463.34 g/mol
LogP4.27
Rot. Bonds3

About (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 160772247) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID160772247
Molecular FormulaC23H19BrN4O2
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC Name(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESCc1ccc([C@@H](c2cccc(Br)c2)[C@H]2Cn3ccnc3-c3c(O)c(=O)cnn32)cc1
InChIInChI=1S/C23H19BrN4O2/c1-14-5-7-15(8-6-14)20(16-3-2-4-17(24)11-16)18-13-27-10-9-25-23(27)21-22(30)19(29)12-26-28(18)21/h2-12,18,20,30H,13H2,1H3/t18-,20+/m1/s1
InChIKeyJXUYZXLIYGBYAF-QUCCMNQESA-N
XLogP4.27
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 160772247) is (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is Cc1ccc([C@@H](c2cccc(Br)c2)[C@H]2Cn3ccnc3-c3c(O)c(=O)cnn32)cc1.
What is the InChIKey of (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is JXUYZXLIYGBYAF-QUCCMNQESA-N. The full InChI is InChI=1S/C23H19BrN4O2/c1-14-5-7-15(8-6-14)20(16-3-2-4-17(24)11-16)18-13-27-10-9-25-23(27)21-22(30)19(29)12-26-28(18)21/h2-12,18,20,30H,13H2,1H3/t18-,20+/m1/s1.
What are the key properties of (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 463.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 160772247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).