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

C23H17F4N3O3 — CID 155434188

IUPAC(2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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(c2ccc(F)c(F)c2)c2cccc(F)c2F)[C@H]2CCCN12
InChIInChI=1S/C23H17F4N3O3/c24-13-7-6-11(9-15(13)26)18(12-3-1-4-14(25)19(12)27)20-16-5-2-8-29(16)23(33)21-22(32)17(31)10-28-30(20)21/h1,3-4,6-7,9-10,16,18,20,32H,2,5,8H2/t16-,18?,20-/m1/s1
InChIKeyQXUAFPUIJVCBHT-OPZSGVPXSA-N
MW459.40 g/mol
LogP3.50
Rot. Bonds3

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

(2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 155434188) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is (2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID155434188
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC Name(2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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(c2ccc(F)c(F)c2)c2cccc(F)c2F)[C@H]2CCCN12
InChIInChI=1S/C23H17F4N3O3/c24-13-7-6-11(9-15(13)26)18(12-3-1-4-14(25)19(12)27)20-16-5-2-8-29(16)23(33)21-22(32)17(31)10-28-30(20)21/h1,3-4,6-7,9-10,16,18,20,32H,2,5,8H2/t16-,18?,20-/m1/s1
InChIKeyQXUAFPUIJVCBHT-OPZSGVPXSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 155434188) is (2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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-[(2,3-difluorophenyl)-(3,4-difluorophenyl)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(c2ccc(F)c(F)c2)c2cccc(F)c2F)[C@H]2CCCN12.
What is the InChIKey of (2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is QXUAFPUIJVCBHT-OPZSGVPXSA-N. The full InChI is InChI=1S/C23H17F4N3O3/c24-13-7-6-11(9-15(13)26)18(12-3-1-4-14(25)19(12)27)20-16-5-2-8-29(16)23(33)21-22(32)17(31)10-28-30(20)21/h1,3-4,6-7,9-10,16,18,20,32H,2,5,8H2/t16-,18?,20-/m1/s1.
What are the key properties of (2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 459.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 155434188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).