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

C23H19F2N3O3 — CID 134282043

IUPAC(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-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(c2ccccc2)c2c(F)cccc2F)[C@H]2CCCN12
InChIInChI=1S/C23H19F2N3O3/c24-14-8-4-9-15(25)19(14)18(13-6-2-1-3-7-13)20-16-10-5-11-27(16)23(31)21-22(30)17(29)12-26-28(20)21/h1-4,6-9,12,16,18,20,30H,5,10-11H2/t16-,18?,20-/m1/s1
InChIKeyIOUZWAYXYKNIDY-OPZSGVPXSA-N
MW423.42 g/mol
LogP3.22
Rot. Bonds3

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

(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 134282043) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is (2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-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-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID134282043
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-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(c2ccccc2)c2c(F)cccc2F)[C@H]2CCCN12
InChIInChI=1S/C23H19F2N3O3/c24-14-8-4-9-15(25)19(14)18(13-6-2-1-3-7-13)20-16-10-5-11-27(16)23(31)21-22(30)17(29)12-26-28(20)21/h1-4,6-9,12,16,18,20,30H,5,10-11H2/t16-,18?,20-/m1/s1
InChIKeyIOUZWAYXYKNIDY-OPZSGVPXSA-N
XLogP3.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-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-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 134282043) is (2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-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-[(2,6-difluorophenyl)-phenylmethyl]-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-[(2,6-difluorophenyl)-phenylmethyl]-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(c2ccccc2)c2c(F)cccc2F)[C@H]2CCCN12.
What is the InChIKey of (2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is IOUZWAYXYKNIDY-OPZSGVPXSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c24-14-8-4-9-15(25)19(14)18(13-6-2-1-3-7-13)20-16-10-5-11-27(16)23(31)21-22(30)17(29)12-26-28(20)21/h1-4,6-9,12,16,18,20,30H,5,10-11H2/t16-,18?,20-/m1/s1.
What are the key properties of (2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 423.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 134282043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).