(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C27H31F2N3O7S — CID 129217742

About (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217742) has the molecular formula C27H31F2N3O7S and a molecular weight of 579.62 g/mol. Its IUPAC name is (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

• Compound Name: (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
• PubChem CID: 129217742
• Molecular Formula: C27H31F2N3O7S
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.19
• IUPAC Name: (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
• SMILES: C[C@@](CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C27H31F2N3O7S/c1-27(40(2,36)37,26(35)31-39-24-5-3-4-12-38-24)9-10-32-16-30-23-15-19(22(29)14-20(23)25(32)34)18-7-6-17(8-11-33)13-21(18)28/h6-7,13-16,24,33H,3-5,8-12H2,1-2H3,(H,31,35)/t24?,27-/m1/s1
• InChIKey: LVFMBYWNMGZLBD-LFHRXCRSSA-N
• XLogP: 2.64
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The IUPAC name of (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217742) is (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

What is the SMILES notation for (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The canonical SMILES for (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.

What is the InChIKey of (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The InChIKey is LVFMBYWNMGZLBD-LFHRXCRSSA-N. The full InChI is InChI=1S/C27H31F2N3O7S/c1-27(40(2,36)37,26(35)31-39-24-5-3-4-12-38-24)9-10-32-16-30-23-15-19(22(29)14-20(23)25(32)34)18-7-6-17(8-11-33)13-21(18)28/h6-7,13-16,24,33H,3-5,8-12H2,1-2H3,(H,31,35)/t24?,27-/m1/s1.

What are the key properties of (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 579.62 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).