4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione

C18H20FN3O3 — CID 157289548

IUPAC4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione
SMILESCc1nc2cc(F)cc(NC(C)C)c2c(=O)n1C1CCC(=O)CC1=O
InChIInChI=1S/C18H20FN3O3/c1-9(2)20-13-6-11(19)7-14-17(13)18(25)22(10(3)21-14)15-5-4-12(23)8-16(15)24/h6-7,9,15,20H,4-5,8H2,1-3H3
InChIKeyBAQHPMASPWHDCK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.53
Rot. Bonds3

About 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione

4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione (PubChem CID 157289548) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione
PubChem CID157289548
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione
SMILESCc1nc2cc(F)cc(NC(C)C)c2c(=O)n1C1CCC(=O)CC1=O
InChIInChI=1S/C18H20FN3O3/c1-9(2)20-13-6-11(19)7-14-17(13)18(25)22(10(3)21-14)15-5-4-12(23)8-16(15)24/h6-7,9,15,20H,4-5,8H2,1-3H3
InChIKeyBAQHPMASPWHDCK-UHFFFAOYSA-N
XLogP2.53
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione (CID 157289548) is 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione is Cc1nc2cc(F)cc(NC(C)C)c2c(=O)n1C1CCC(=O)CC1=O.
What is the InChIKey of 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione?
The InChIKey is BAQHPMASPWHDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-9(2)20-13-6-11(19)7-14-17(13)18(25)22(10(3)21-14)15-5-4-12(23)8-16(15)24/h6-7,9,15,20H,4-5,8H2,1-3H3.
What are the key properties of 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione?
4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione has a molecular weight of 345.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157289548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).