(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

IUPAC(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=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
InChIKeyLVFMBYWNMGZLBD-LFHRXCRSSA-N
MW579.62 g/mol
LogP2.64
Rot. Bonds10

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 CID129217742
Molecular FormulaC27H31F2N3O7S
Molecular Weight579.62 g/mol
Exact Mass579.19
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
SMILESC[C@@](CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=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
InChIKeyLVFMBYWNMGZLBD-LFHRXCRSSA-N
XLogP2.64
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).