8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide

C24H27F2N3O6 — CID 145161135

About 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide

8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide (PubChem CID 145161135) has the molecular formula C24H27F2N3O6 and a molecular weight of 491.49 g/mol. Its IUPAC name is 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide.

Molecular Properties

• Compound Name: 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
• PubChem CID: 145161135
• Molecular Formula: C24H27F2N3O6
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.19
• IUPAC Name: 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
• SMILES: CCCCC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1OCCN=O
• InChI: InChI=1S/C24H27F2N3O6/c1-3-4-7-24(2)18(35-9-8-28-34)13-29-12-16(20(30)21(31)19(29)22(24)32)23(33)27-11-14-5-6-15(25)10-17(14)26/h5-6,10,12,18,31H,3-4,7-9,11,13H2,1-2H3,(H,27,33)
• InChIKey: BDKLVUXKHVDTHB-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 127.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

The IUPAC name of 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide (CID 145161135) is 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide.

What is the SMILES notation for 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

The canonical SMILES for 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide is CCCCC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1OCCN=O.

What is the InChIKey of 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

The InChIKey is BDKLVUXKHVDTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O6/c1-3-4-7-24(2)18(35-9-8-28-34)13-29-12-16(20(30)21(31)19(29)22(24)32)23(33)27-11-14-5-6-15(25)10-17(14)26/h5-6,10,12,18,31H,3-4,7-9,11,13H2,1-2H3,(H,27,33).

What are the key properties of 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide is sourced from PubChem (CID 145161135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).