(3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C24H21F2N3O4S — CID 150074369

IUPAC(3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCSc1ccccc1[C@H](c1ccc(F)c(F)c1)N1[C@@H]2COCCN2C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C24H21F2N3O4S/c1-34-19-5-3-2-4-15(19)21(14-6-7-16(25)17(26)12-14)29-20-13-33-11-10-27(20)24(32)22-23(31)18(30)8-9-28(22)29/h2-9,12,20-21,31H,10-11,13H2,1H3/t20-,21+/m1/s1
InChIKeyDPYISMSIDUTUAT-RTWAWAEBSA-N
MW485.51 g/mol
LogP3.09
Rot. Bonds4

About (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 150074369) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID150074369
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name(3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCSc1ccccc1[C@H](c1ccc(F)c(F)c1)N1[C@@H]2COCCN2C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C24H21F2N3O4S/c1-34-19-5-3-2-4-15(19)21(14-6-7-16(25)17(26)12-14)29-20-13-33-11-10-27(20)24(32)22-23(31)18(30)8-9-28(22)29/h2-9,12,20-21,31H,10-11,13H2,1H3/t20-,21+/m1/s1
InChIKeyDPYISMSIDUTUAT-RTWAWAEBSA-N
XLogP3.09
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 150074369) is (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CSc1ccccc1[C@H](c1ccc(F)c(F)c1)N1[C@@H]2COCCN2C(=O)c2c(O)c(=O)ccn21.
What is the InChIKey of (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is DPYISMSIDUTUAT-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-34-19-5-3-2-4-15(19)21(14-6-7-16(25)17(26)12-14)29-20-13-33-11-10-27(20)24(32)22-23(31)18(30)8-9-28(22)29/h2-9,12,20-21,31H,10-11,13H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 485.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(S)-(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 150074369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).