(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione

C22H20F2N4O3S — CID 155258915

IUPAC(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
SMILESC[C@H]1CCC[C@H]2CN1C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn12
InChIInChI=1S/C22H20F2N4O3S/c1-11-3-2-4-14-9-27(11)22(31)18-20(30)19(29)15(10-28(14)18)21-26-25-17(32-21)7-12-5-6-13(23)8-16(12)24/h5-6,8,10-11,14,30H,2-4,7,9H2,1H3/t11-,14-/m0/s1
InChIKeyHBGHKPPMARYHNN-FZMZJTMJSA-N
MW458.49 g/mol
LogP3.51
Rot. Bonds3

About (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione

(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione (PubChem CID 155258915) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione.

Molecular Properties

Compound Name(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
PubChem CID155258915
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
SMILESC[C@H]1CCC[C@H]2CN1C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn12
InChIInChI=1S/C22H20F2N4O3S/c1-11-3-2-4-14-9-27(11)22(31)18-20(30)19(29)15(10-28(14)18)21-26-25-17(32-21)7-12-5-6-13(23)8-16(12)24/h5-6,8,10-11,14,30H,2-4,7,9H2,1H3/t11-,14-/m0/s1
InChIKeyHBGHKPPMARYHNN-FZMZJTMJSA-N
XLogP3.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione?
The IUPAC name of (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione (CID 155258915) is (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione.
What is the SMILES notation for (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione?
The canonical SMILES for (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione is C[C@H]1CCC[C@H]2CN1C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn12.
What is the InChIKey of (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione?
The InChIKey is HBGHKPPMARYHNN-FZMZJTMJSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-11-3-2-4-14-9-27(11)22(31)18-20(30)19(29)15(10-28(14)18)21-26-25-17(32-21)7-12-5-6-13(23)8-16(12)24/h5-6,8,10-11,14,30H,2-4,7,9H2,1H3/t11-,14-/m0/s1.
What are the key properties of (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione?
(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione has a molecular weight of 458.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione is sourced from PubChem (CID 155258915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).