tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate

C24H31BrFN3O7 — CID 59490948

About tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate (PubChem CID 59490948) has the molecular formula C24H31BrFN3O7 and a molecular weight of 572.43 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
• PubChem CID: 59490948
• Molecular Formula: C24H31BrFN3O7
• Molecular Weight: 572.43 g/mol
• Exact Mass: 571.13
• IUPAC Name: tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(F)c(CBr)cc2c(=O)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31BrFN3O7/c1-22(2,3)34-19(31)28-17(30)14-10-13(12-25)15(26)11-16(14)27-18(28)29(20(32)35-23(4,5)6)21(33)36-24(7,8)9/h10-11H,12H2,1-9H3
• InChIKey: DRJLWUFVKSIQGV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?

The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate (CID 59490948) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?

The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(F)c(CBr)cc2c(=O)n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?

The InChIKey is DRJLWUFVKSIQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrFN3O7/c1-22(2,3)34-19(31)28-17(30)14-10-13(12-25)15(26)11-16(14)27-18(28)29(20(32)35-23(4,5)6)21(33)36-24(7,8)9/h10-11H,12H2,1-9H3.

What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate?

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate has a molecular weight of 572.43 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate is sourced from PubChem (CID 59490948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).