(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H22FN3O6S — CID 157184889

IUPAC(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2cc(F)c3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1
InChIInChI=1S/C21H22FN3O6S/c1-21(20(27)24-28,32(3,29)30)8-9-25-12-23-17-11-14(10-16(22)18(17)19(25)26)13-4-6-15(31-2)7-5-13/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyAOZTZIQWVFYDRJ-NRFANRHFSA-N
MW463.49 g/mol
LogP1.91
Rot. Bonds7

About (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 157184889) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID157184889
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Name(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2cc(F)c3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1
InChIInChI=1S/C21H22FN3O6S/c1-21(20(27)24-28,32(3,29)30)8-9-25-12-23-17-11-14(10-16(22)18(17)19(25)26)13-4-6-15(31-2)7-5-13/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyAOZTZIQWVFYDRJ-NRFANRHFSA-N
XLogP1.91
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158480020
(2R)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 160839446
(2S)-4-[4-fluoro-6-(4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158571263
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
(2R)-4-[5-fluoro-2-oxo-4-[4-(trideuteriomethoxy)phenyl]-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880231
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
N-hydroxy-4-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 140640897
4-[4-(4-bromo-3-fluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116031
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 157184889) is (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COc1ccc(-c2cc(F)c3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1.
What is the InChIKey of (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AOZTZIQWVFYDRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c1-21(20(27)24-28,32(3,29)30)8-9-25-12-23-17-11-14(10-16(22)18(17)19(25)26)13-4-6-15(31-2)7-5-13/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 463.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 157184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).