(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione

C120H112F8N24O24 — CID 157287368

About (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione

(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione (PubChem CID 157287368) has the molecular formula C120H112F8N24O24 and a molecular weight of 2436.41 g/mol. Its IUPAC name is (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione.

Molecular Properties

• Compound Name: (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione
• PubChem CID: 157287368
• Molecular Formula: C120H112F8N24O24
• Molecular Weight: 2436.41 g/mol
• Exact Mass: 2434.88
• IUPAC Name: (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione
• SMILES: Cc1nc2cc(F)cc(N)c2c(=O)n1C1CCC(=O)CC1=O.Cc1nc2cc(F)cc(N)c2c(=O)n1[C@@H]1CCC(=O)CC1=O.Cc1nc2cc(F)cc(N)c2c(=O)n1[C@H]1CCC(=O)CC1=O.[2H]C([2H])([2H])c1nc2cc(F)cc(N)c2c(=O)n1C1([2H])CCC(=O)CC1=O.[2H]C([2H])([2H])c1nc2cc(F)cc(N)c2c(=O)n1C1CCC(=O)CC1=O.[2H]C1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)CC1=O.[2H][C@@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)CC1=O.[2H][C@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)CC1=O
• InChI: InChI=1S/8C15H14FN3O3/c8*1-7-18-11-5-8(16)4-10(17)14(11)15(22)19(7)12-3-2-9(20)6-13(12)21/h8*4-5,12H,2-3,6,17H2,1H3/t4*12-;;;;/m1100..../s1/i12D;;12D;;1D3,12D;12D;1D3
• InChIKey: BAJWKYTWRWTBSY-FGDVGCMPSA-N
• XLogP: 10.32
• TPSA: 760.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 10
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.41
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione?

The IUPAC name of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione (CID 157287368) is (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione.

What is the SMILES notation for (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione?

The canonical SMILES for (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione is Cc1nc2cc(F)cc(N)c2c(=O)n1C1CCC(=O)CC1=O.Cc1nc2cc(F)cc(N)c2c(=O)n1[C@@H]1CCC(=O)CC1=O.Cc1nc2cc(F)cc(N)c2c(=O)n1[C@H]1CCC(=O)CC1=O.[2H]C([2H])([2H])c1nc2cc(F)cc(N)c2c(=O)n1C1([2H])CCC(=O)CC1=O.[2H]C([2H])([2H])c1nc2cc(F)cc(N)c2c(=O)n1C1CCC(=O)CC1=O.[2H]C1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)CC1=O.[2H][C@@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)CC1=O.[2H][C@]1(n2c(C)nc3cc(F)cc(N)c3c2=O)CCC(=O)CC1=O.

What is the InChIKey of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione?

The InChIKey is BAJWKYTWRWTBSY-FGDVGCMPSA-N. The full InChI is InChI=1S/8C15H14FN3O3/c8*1-7-18-11-5-8(16)4-10(17)14(11)15(22)19(7)12-3-2-9(20)6-13(12)21/h8*4-5,12H,2-3,6,17H2,1H3/t4*12-;;;;/m1100..../s1/i12D;;12D;;1D3,12D;12D;1D3;.

What are the key properties of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione?

(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione has a molecular weight of 2436.41 g/mol, XLogP of 10.32, 10 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione;(4R)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)-4-deuteriocyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione;4-[5-amino-7-fluoro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione is sourced from PubChem (CID 157287368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).