9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one

C33H29F3N6O3 — CID 46191510

About 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one

9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (PubChem CID 46191510) has the molecular formula C33H29F3N6O3 and a molecular weight of 614.63 g/mol. Its IUPAC name is 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.

Molecular Properties

• Compound Name: 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
• PubChem CID: 46191510
• Molecular Formula: C33H29F3N6O3
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.23
• IUPAC Name: 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
• SMILES: CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6ccc7n[nH]c(C)c7c6)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H29F3N6O3/c1-3-30(43)41-12-10-40(11-13-41)29-9-6-23(16-26(29)33(34,35)36)42-31-22(18-45-32(42)44)17-37-27-7-4-21(15-25(27)31)20-5-8-28-24(14-20)19(2)38-39-28/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,38,39)
• InChIKey: PPXXLRKZNCEZPM-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?

The IUPAC name of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (CID 46191510) is 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.

What is the SMILES notation for 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?

The canonical SMILES for 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one is CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6ccc7n[nH]c(C)c7c6)cc5c43)cc2C(F)(F)F)CC1.

What is the InChIKey of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?

The InChIKey is PPXXLRKZNCEZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O3/c1-3-30(43)41-12-10-40(11-13-41)29-9-6-23(16-26(29)33(34,35)36)42-31-22(18-45-32(42)44)17-37-27-7-4-21(15-25(27)31)20-5-8-28-24(14-20)19(2)38-39-28/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,38,39).

What are the key properties of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?

9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one has a molecular weight of 614.63 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one is sourced from PubChem (CID 46191510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).