[(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate

C26H23F2N3O6S — CID 155470260

IUPAC[(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
SMILESCOC(=O)Oc1c2n(ccc1=O)N(C(c1ccc(F)c(F)c1)c1ccccc1SC)[C@@H]1COCCN1C2=O
InChIInChI=1S/C26H23F2N3O6S/c1-35-26(34)37-24-19(32)9-10-30-23(24)25(33)29-11-12-36-14-21(29)31(30)22(15-7-8-17(27)18(28)13-15)16-5-3-4-6-20(16)38-2/h3-10,13,21-22H,11-12,14H2,1-2H3/t21-,22?/m1/s1
InChIKeyNZEVCTBNFSMMTL-ZMFCMNQTSA-N
MW543.55 g/mol
LogP3.53
Rot. Bonds5

About [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate

[(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate (PubChem CID 155470260) has the molecular formula C26H23F2N3O6S and a molecular weight of 543.55 g/mol. Its IUPAC name is [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
PubChem CID155470260
Molecular FormulaC26H23F2N3O6S
Molecular Weight543.55 g/mol
Exact Mass543.13
IUPAC Name[(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate
SMILESCOC(=O)Oc1c2n(ccc1=O)N(C(c1ccc(F)c(F)c1)c1ccccc1SC)[C@@H]1COCCN1C2=O
InChIInChI=1S/C26H23F2N3O6S/c1-35-26(34)37-24-19(32)9-10-30-23(24)25(33)29-11-12-36-14-21(29)31(30)22(15-7-8-17(27)18(28)13-15)16-5-3-4-6-20(16)38-2/h3-10,13,21-22H,11-12,14H2,1-2H3/t21-,22?/m1/s1
InChIKeyNZEVCTBNFSMMTL-ZMFCMNQTSA-N
XLogP3.53
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
The IUPAC name of [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate (CID 155470260) is [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate.
What is the SMILES notation for [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
The canonical SMILES for [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate is COC(=O)Oc1c2n(ccc1=O)N(C(c1ccc(F)c(F)c1)c1ccccc1SC)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
The InChIKey is NZEVCTBNFSMMTL-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H23F2N3O6S/c1-35-26(34)37-24-19(32)9-10-30-23(24)25(33)29-11-12-36-14-21(29)31(30)22(15-7-8-17(27)18(28)13-15)16-5-3-4-6-20(16)38-2/h3-10,13,21-22H,11-12,14H2,1-2H3/t21-,22?/m1/s1.
What are the key properties of [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate?
[(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate has a molecular weight of 543.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(3,4-difluorophenyl)-(2-methylsulfanylphenyl)methyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate is sourced from PubChem (CID 155470260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).