ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide

C46H37F2N7O7 — CID 159530582

About ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide

ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide (PubChem CID 159530582) has the molecular formula C46H37F2N7O7 and a molecular weight of 837.84 g/mol. Its IUPAC name is ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide
• PubChem CID: 159530582
• Molecular Formula: C46H37F2N7O7
• Molecular Weight: 837.84 g/mol
• Exact Mass: 837.27
• IUPAC Name: ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide
• SMILES: CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc2cc(F)ccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccc(F)cc4n3)c2)C1=O
• InChI: InChI=1S/C24H20FN3O4.C22H17FN4O3/c1-3-32-22(29)20-18-8-7-17(25)14-19(18)26-21(27-20)16-6-4-5-15(13-16)9-10-24(31)11-12-28(2)23(24)30;1-27-10-9-22(30,21(27)29)8-7-13-3-2-4-14(11-13)20-25-17-12-15(23)5-6-16(17)18(26-20)19(24)28/h4-8,13-14,31H,3,11-12H2,1-2H3;2-6,11-12,30H,9-10H2,1H3,(H2,24,28)/t24-;22-/m00/s1
• InChIKey: MCYDVNCOEZPELM-YCBRDRRGSA-N
• XLogP: 4.04
• TPSA: 202.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

The IUPAC name of ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide (CID 159530582) is ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide.

What is the SMILES notation for ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

The canonical SMILES for ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc2cc(F)ccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccc(F)cc4n3)c2)C1=O.

What is the InChIKey of ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

The InChIKey is MCYDVNCOEZPELM-YCBRDRRGSA-N. The full InChI is InChI=1S/C24H20FN3O4.C22H17FN4O3/c1-3-32-22(29)20-18-8-7-17(25)14-19(18)26-21(27-20)16-6-4-5-15(13-16)9-10-24(31)11-12-28(2)23(24)30;1-27-10-9-22(30,21(27)29)8-7-13-3-2-4-14(11-13)20-25-17-12-15(23)5-6-16(17)18(26-20)19(24)28/h4-8,13-14,31H,3,11-12H2,1-2H3;2-6,11-12,30H,9-10H2,1H3,(H2,24,28)/t24-;22-/m00/s1.

What are the key properties of ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide?

ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide has a molecular weight of 837.84 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxylate;7-fluoro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 159530582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).