(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione

C15H14FN3O3 — CID 157287369

IUPAC(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
SMILESCc1nc2cc(F)cc(N)c2c(=O)n1[C@H]1CCC(=O)CC1=O
InChIInChI=1S/C15H14FN3O3/c1-7-18-11-5-8(16)4-10(17)14(11)15(22)19(7)12-3-2-9(20)6-13(12)21/h4-5,12H,2-3,6,17H2,1H3/t12-/m0/s1
InChIKeyQVCJUWGOOYZMFR-LBPRGKRZSA-N
MW303.29 g/mol
LogP1.29
Rot. Bonds1

About (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione

(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione (PubChem CID 157287369) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
PubChem CID157287369
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
SMILESCc1nc2cc(F)cc(N)c2c(=O)n1[C@H]1CCC(=O)CC1=O
InChIInChI=1S/C15H14FN3O3/c1-7-18-11-5-8(16)4-10(17)14(11)15(22)19(7)12-3-2-9(20)6-13(12)21/h4-5,12H,2-3,6,17H2,1H3/t12-/m0/s1
InChIKeyQVCJUWGOOYZMFR-LBPRGKRZSA-N
XLogP1.29
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
The IUPAC name of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione (CID 157287369) is (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-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?
The canonical SMILES for (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione is Cc1nc2cc(F)cc(N)c2c(=O)n1[C@H]1CCC(=O)CC1=O.
What is the InChIKey of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione?
The InChIKey is QVCJUWGOOYZMFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-7-18-11-5-8(16)4-10(17)14(11)15(22)19(7)12-3-2-9(20)6-13(12)21/h4-5,12H,2-3,6,17H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione?
(4S)-4-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione has a molecular weight of 303.29 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 157287369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).