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

C25H23F2N3O3 — CID 134281983

IUPAC(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCC1(C)CC[C@@H]2[C@@H]([C@@H](c3ccc(F)cc3)c3cccc(F)c3)n3ncc(=O)c(O)c3C(=O)N21
InChIInChI=1S/C25H23F2N3O3/c1-25(2)11-10-18-21(30-22(24(33)29(18)25)23(32)19(31)13-28-30)20(14-6-8-16(26)9-7-14)15-4-3-5-17(27)12-15/h3-9,12-13,18,20-21,32H,10-11H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyRSZPCXGVYLIGHZ-GIVPXCGWSA-N
MW451.47 g/mol
LogP4.00
Rot. Bonds3

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

(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 134281983) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID134281983
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCC1(C)CC[C@@H]2[C@@H]([C@@H](c3ccc(F)cc3)c3cccc(F)c3)n3ncc(=O)c(O)c3C(=O)N21
InChIInChI=1S/C25H23F2N3O3/c1-25(2)11-10-18-21(30-22(24(33)29(18)25)23(32)19(31)13-28-30)20(14-6-8-16(26)9-7-14)15-4-3-5-17(27)12-15/h3-9,12-13,18,20-21,32H,10-11H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyRSZPCXGVYLIGHZ-GIVPXCGWSA-N
XLogP4.00
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-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 (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 134281983) is (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is CC1(C)CC[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)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is RSZPCXGVYLIGHZ-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-25(2)11-10-18-21(30-22(24(33)29(18)25)23(32)19(31)13-28-30)20(14-6-8-16(26)9-7-14)15-4-3-5-17(27)12-15/h3-9,12-13,18,20-21,32H,10-11H2,1-2H3/t18-,20+,21+/m1/s1.
What are the key properties of (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 451.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 134281983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).