7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione

C24H26F2N4O4S — CID 139374745

About 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione

7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione (PubChem CID 139374745) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione.

Molecular Properties

• Compound Name: 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione
• PubChem CID: 139374745
• Molecular Formula: C24H26F2N4O4S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.16
• IUPAC Name: 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione
• SMILES: COC1CCC2(CC1)CN1C=C(c3nnc(Cc4ccc(F)cc4F)s3)C(=O)C(O)C1C(=O)N2C
• InChI: InChI=1S/C24H26F2N4O4S/c1-29-23(33)19-21(32)20(31)16(11-30(19)12-24(29)7-5-15(34-2)6-8-24)22-28-27-18(35-22)9-13-3-4-14(25)10-17(13)26/h3-4,10-11,15,19,21,32H,5-9,12H2,1-2H3
• InChIKey: DTPABEODKQFRPL-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione?

The IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione (CID 139374745) is 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione.

What is the SMILES notation for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione?

The canonical SMILES for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione is COC1CCC2(CC1)CN1C=C(c3nnc(Cc4ccc(F)cc4F)s3)C(=O)C(O)C1C(=O)N2C.

What is the InChIKey of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione?

The InChIKey is DTPABEODKQFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c1-29-23(33)19-21(32)20(31)16(11-30(19)12-24(29)7-5-15(34-2)6-8-24)22-28-27-18(35-22)9-13-3-4-14(25)10-17(13)26/h3-4,10-11,15,19,21,32H,5-9,12H2,1-2H3.

What are the key properties of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione?

7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione has a molecular weight of 504.56 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione is sourced from PubChem (CID 139374745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).