N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide

C33H31FN4O7 — CID 163944993

About N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide

N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide (PubChem CID 163944993) has the molecular formula C33H31FN4O7 and a molecular weight of 614.63 g/mol. Its IUPAC name is N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide
• PubChem CID: 163944993
• Molecular Formula: C33H31FN4O7
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4=CN(C(C)C)C(O)N(c5ccc(C)cc5)C4=O)cc3F)c2c2c1OCCO2
• InChI: InChI=1S/C33H31FN4O7/c1-18(2)37-17-22(32(40)38(33(37)41)21-8-5-19(3)6-9-21)31(39)36-20-7-10-25(23(34)15-20)45-26-11-12-35-24-16-27(42-4)29-30(28(24)26)44-14-13-43-29/h5-12,15-18,33,41H,13-14H2,1-4H3,(H,36,39)
• InChIKey: RUHWLIUQPIBZFG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide (CID 163944993) is N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4=CN(C(C)C)C(O)N(c5ccc(C)cc5)C4=O)cc3F)c2c2c1OCCO2.

What is the InChIKey of N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide?

The InChIKey is RUHWLIUQPIBZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O7/c1-18(2)37-17-22(32(40)38(33(37)41)21-8-5-19(3)6-9-21)31(39)36-20-7-10-25(23(34)15-20)45-26-11-12-35-24-16-27(42-4)29-30(28(24)26)44-14-13-43-29/h5-12,15-18,33,41H,13-14H2,1-4H3,(H,36,39).

What are the key properties of N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide?

N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide has a molecular weight of 614.63 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-2-hydroxy-3-(4-methylphenyl)-4-oxo-1-propan-2-yl-2H-pyrimidine-5-carboxamide is sourced from PubChem (CID 163944993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).