7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

C28H31FN6O2 — CID 143193443

About 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 143193443) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
• PubChem CID: 143193443
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
• SMILES: CNC(=O)C1=C2COc3c(ccc(F)c3CCN3CCN(c4cccc5nc(C)ccc45)CC3)N2CN1
• InChI: InChI=1S/C28H31FN6O2/c1-18-6-7-20-22(32-18)4-3-5-23(20)34-14-12-33(13-15-34)11-10-19-21(29)8-9-24-27(19)37-16-25-26(28(36)30-2)31-17-35(24)25/h3-9,31H,10-17H2,1-2H3,(H,30,36)
• InChIKey: FHXOLZJBGBFHIE-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

The IUPAC name of 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 143193443) is 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

What is the SMILES notation for 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

The canonical SMILES for 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is CNC(=O)C1=C2COc3c(ccc(F)c3CCN3CCN(c4cccc5nc(C)ccc45)CC3)N2CN1.

What is the InChIKey of 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

The InChIKey is FHXOLZJBGBFHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-18-6-7-20-22(32-18)4-3-5-23(20)34-14-12-33(13-15-34)11-10-19-21(29)8-9-24-27(19)37-16-25-26(28(36)30-2)31-17-35(24)25/h3-9,31H,10-17H2,1-2H3,(H,30,36).

What are the key properties of 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?

7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 143193443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).