9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide

C26H31F2N3O5 — CID 118183935

IUPAC9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1(CCOC1)N(CCC)C2=O
InChIInChI=1S/C26H31F2N3O5/c1-3-5-10-36-23-21-25(34)31(9-4-2)26(8-11-35-16-26)15-30(21)14-19(22(23)32)24(33)29-13-17-6-7-18(27)12-20(17)28/h6-7,12,14H,3-5,8-11,13,15-16H2,1-2H3,(H,29,33)
InChIKeyDIHDNPCDLUTJQU-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.26
Rot. Bonds9

About 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide

9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide (PubChem CID 118183935) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide.

Molecular Properties

Compound Name9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
PubChem CID118183935
Molecular FormulaC26H31F2N3O5
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Name9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1(CCOC1)N(CCC)C2=O
InChIInChI=1S/C26H31F2N3O5/c1-3-5-10-36-23-21-25(34)31(9-4-2)26(8-11-35-16-26)15-30(21)14-19(22(23)32)24(33)29-13-17-6-7-18(27)12-20(17)28/h6-7,12,14H,3-5,8-11,13,15-16H2,1-2H3,(H,29,33)
InChIKeyDIHDNPCDLUTJQU-UHFFFAOYSA-N
XLogP3.26
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
The IUPAC name of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide (CID 118183935) is 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide.
What is the SMILES notation for 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
The canonical SMILES for 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC1(CCOC1)N(CCC)C2=O.
What is the InChIKey of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
The InChIKey is DIHDNPCDLUTJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O5/c1-3-5-10-36-23-21-25(34)31(9-4-2)26(8-11-35-16-26)15-30(21)14-19(22(23)32)24(33)29-13-17-6-7-18(27)12-20(17)28/h6-7,12,14H,3-5,8-11,13,15-16H2,1-2H3,(H,29,33).
What are the key properties of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide is sourced from PubChem (CID 118183935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).