1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide

C33H23FN4O5 — CID 175460822

About 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide

1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 175460822) has the molecular formula C33H23FN4O5 and a molecular weight of 574.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
• PubChem CID: 175460822
• Molecular Formula: C33H23FN4O5
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.17
• IUPAC Name: 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
• SMILES: O=C1CCCc2c1cc(C(=O)Nc1ccc(Oc3ccnc4c3Oc3ccccc3N4)cc1)c(=O)n2-c1ccc(F)cc1
• InChI: InChI=1S/C33H23FN4O5/c34-19-8-12-21(13-9-19)38-26-5-3-6-27(39)23(26)18-24(33(38)41)32(40)36-20-10-14-22(15-11-20)42-29-16-17-35-31-30(29)43-28-7-2-1-4-25(28)37-31/h1-2,4,7-18H,3,5-6H2,(H,35,37)(H,36,40)
• InChIKey: UXWARCBRDPYFNV-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide (CID 175460822) is 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide is O=C1CCCc2c1cc(C(=O)Nc1ccc(Oc3ccnc4c3Oc3ccccc3N4)cc1)c(=O)n2-c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?

The InChIKey is UXWARCBRDPYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN4O5/c34-19-8-12-21(13-9-19)38-26-5-3-6-27(39)23(26)18-24(33(38)41)32(40)36-20-10-14-22(15-11-20)42-29-16-17-35-31-30(29)43-28-7-2-1-4-25(28)37-31/h1-2,4,7-18H,3,5-6H2,(H,35,37)(H,36,40).

What are the key properties of 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide?

1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 175460822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).