[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium

C26H32FN4O6S+ — CID 163726105

IUPAC[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
SMILESC[C@@](CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)c(F)cc2c1=O)(C(=O)N[OH2+])S(C)(=O)=O
InChIInChI=1S/C26H31FN4O6S/c1-26(25(33)29-34,38(2,35)36)8-10-31-17-28-23-16-20(22(27)15-21(23)24(31)32)19-5-3-18(4-6-19)7-9-30-11-13-37-14-12-30/h3-6,15-17,34H,7-14H2,1-2H3,(H,29,33)/p+1/t26-/m1/s1
InChIKeyKVRVZRAQMNYMIZ-AREMUKBSSA-O
MW547.63 g/mol
LogP1.03
Rot. Bonds9

About [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium

[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium (PubChem CID 163726105) has the molecular formula C26H32FN4O6S+ and a molecular weight of 547.63 g/mol. Its IUPAC name is [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium.

Molecular Properties

Compound Name[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
PubChem CID163726105
Molecular FormulaC26H32FN4O6S+
Molecular Weight547.63 g/mol
Exact Mass547.20
IUPAC Name[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
SMILESC[C@@](CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)c(F)cc2c1=O)(C(=O)N[OH2+])S(C)(=O)=O
InChIInChI=1S/C26H31FN4O6S/c1-26(25(33)29-34,38(2,35)36)8-10-31-17-28-23-16-20(22(27)15-21(23)24(31)32)19-5-3-18(4-6-19)7-9-30-11-13-37-14-12-30/h3-6,15-17,34H,7-14H2,1-2H3,(H,29,33)/p+1/t26-/m1/s1
InChIKeyKVRVZRAQMNYMIZ-AREMUKBSSA-O
XLogP1.03
TPSA133.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium with MolForge

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Related Compounds

(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217891
3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
CID 160862881
2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide
CID 137359546
[[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate
CID 137359540
6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 159304961
N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158927434
(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
6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 149134126
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 129217770
(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158790807

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
The IUPAC name of [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium (CID 163726105) is [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium.
What is the SMILES notation for [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
The canonical SMILES for [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium is C[C@@](CCn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)c(F)cc2c1=O)(C(=O)N[OH2+])S(C)(=O)=O.
What is the InChIKey of [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
The InChIKey is KVRVZRAQMNYMIZ-AREMUKBSSA-O. The full InChI is InChI=1S/C26H31FN4O6S/c1-26(25(33)29-34,38(2,35)36)8-10-31-17-28-23-16-20(22(27)15-21(23)24(31)32)19-5-3-18(4-6-19)7-9-30-11-13-37-14-12-30/h3-6,15-17,34H,7-14H2,1-2H3,(H,29,33)/p+1/t26-/m1/s1.
What are the key properties of [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium has a molecular weight of 547.63 g/mol, XLogP of 1.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium is sourced from PubChem (CID 163726105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).