[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate

C23H25F2N3O7S — CID 90312038

IUPAC[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
SMILESCC(C)N1CC2(CC(OS(C)(=O)=O)C2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C23H25F2N3O7S/c1-12(2)27-11-23(7-15(8-23)35-36(3,33)34)28-10-16(19(29)20(30)18(28)22(27)32)21(31)26-9-13-4-5-14(24)6-17(13)25/h4-6,10,12,15,30H,7-9,11H2,1-3H3,(H,26,31)
InChIKeyHHALPNWYHPEFEY-UHFFFAOYSA-N
MW525.53 g/mol
LogP1.46
Rot. Bonds6

About [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate

[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate (PubChem CID 90312038) has the molecular formula C23H25F2N3O7S and a molecular weight of 525.53 g/mol. Its IUPAC name is [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate.

Molecular Properties

Compound Name[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
PubChem CID90312038
Molecular FormulaC23H25F2N3O7S
Molecular Weight525.53 g/mol
Exact Mass525.14
IUPAC Name[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate
SMILESCC(C)N1CC2(CC(OS(C)(=O)=O)C2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C23H25F2N3O7S/c1-12(2)27-11-23(7-15(8-23)35-36(3,33)34)28-10-16(19(29)20(30)18(28)22(27)32)21(31)26-9-13-4-5-14(24)6-17(13)25/h4-6,10,12,15,30H,7-9,11H2,1-3H3,(H,26,31)
InChIKeyHHALPNWYHPEFEY-UHFFFAOYSA-N
XLogP1.46
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?
The IUPAC name of [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate (CID 90312038) is [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate.
What is the SMILES notation for [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?
The canonical SMILES for [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate is CC(C)N1CC2(CC(OS(C)(=O)=O)C2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?
The InChIKey is HHALPNWYHPEFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O7S/c1-12(2)27-11-23(7-15(8-23)35-36(3,33)34)28-10-16(19(29)20(30)18(28)22(27)32)21(31)26-9-13-4-5-14(24)6-17(13)25/h4-6,10,12,15,30H,7-9,11H2,1-3H3,(H,26,31).
What are the key properties of [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate?
[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate has a molecular weight of 525.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,3'-cyclobutane]-1'-yl] methanesulfonate is sourced from PubChem (CID 90312038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).