(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C23H19BrFN3O3 — CID 134297946

IUPAC(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)cnn2[C@@H]([C@@H](c2ccc(F)cc2)c2ccccc2Br)[C@H]2CCCN12
InChIInChI=1S/C23H19BrFN3O3/c24-16-5-2-1-4-15(16)19(13-7-9-14(25)10-8-13)20-17-6-3-11-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-2,4-5,7-10,12,17,19-20,30H,3,6,11H2/t17-,19+,20-/m1/s1
InChIKeyNSPZUJBKLGZCHQ-YZGWKJHDSA-N
MW484.33 g/mol
LogP3.84
Rot. Bonds3

About (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 134297946) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID134297946
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC Name(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)cnn2[C@@H]([C@@H](c2ccc(F)cc2)c2ccccc2Br)[C@H]2CCCN12
InChIInChI=1S/C23H19BrFN3O3/c24-16-5-2-1-4-15(16)19(13-7-9-14(25)10-8-13)20-17-6-3-11-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-2,4-5,7-10,12,17,19-20,30H,3,6,11H2/t17-,19+,20-/m1/s1
InChIKeyNSPZUJBKLGZCHQ-YZGWKJHDSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 134297946) is (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is O=C1c2c(O)c(=O)cnn2[C@@H]([C@@H](c2ccc(F)cc2)c2ccccc2Br)[C@H]2CCCN12.
What is the InChIKey of (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is NSPZUJBKLGZCHQ-YZGWKJHDSA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c24-16-5-2-1-4-15(16)19(13-7-9-14(25)10-8-13)20-17-6-3-11-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-2,4-5,7-10,12,17,19-20,30H,3,6,11H2/t17-,19+,20-/m1/s1.
What are the key properties of (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 484.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 134297946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).