(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C24H21F2N3O3 — CID 134282034

IUPAC(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESC[C@H]1CC[C@@H]2[C@@H]([C@@H](c3ccc(F)cc3)c3cccc(F)c3)n3ncc(=O)c(O)c3C(=O)N21
InChIInChI=1S/C24H21F2N3O3/c1-13-5-10-18-21(29-22(24(32)28(13)18)23(31)19(30)12-27-29)20(14-6-8-16(25)9-7-14)15-3-2-4-17(26)11-15/h2-4,6-9,11-13,18,20-21,31H,5,10H2,1H3/t13-,18+,20-,21-/m0/s1
InChIKeyJQXNJEGGSKQCAY-PMVWVRLTSA-N
MW437.45 g/mol
LogP3.61
Rot. Bonds3

About (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 134282034) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID134282034
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESC[C@H]1CC[C@@H]2[C@@H]([C@@H](c3ccc(F)cc3)c3cccc(F)c3)n3ncc(=O)c(O)c3C(=O)N21
InChIInChI=1S/C24H21F2N3O3/c1-13-5-10-18-21(29-22(24(32)28(13)18)23(31)19(30)12-27-29)20(14-6-8-16(25)9-7-14)15-3-2-4-17(26)11-15/h2-4,6-9,11-13,18,20-21,31H,5,10H2,1H3/t13-,18+,20-,21-/m0/s1
InChIKeyJQXNJEGGSKQCAY-PMVWVRLTSA-N
XLogP3.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 134282034) is (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is C[C@H]1CC[C@@H]2[C@@H]([C@@H](c3ccc(F)cc3)c3cccc(F)c3)n3ncc(=O)c(O)c3C(=O)N21.
What is the InChIKey of (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is JQXNJEGGSKQCAY-PMVWVRLTSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-13-5-10-18-21(29-22(24(32)28(13)18)23(31)19(30)12-27-29)20(14-6-8-16(25)9-7-14)15-3-2-4-17(26)11-15/h2-4,6-9,11-13,18,20-21,31H,5,10H2,1H3/t13-,18+,20-,21-/m0/s1.
What are the key properties of (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 437.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 134282034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).