7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C27H23FN6O4 — CID 59802071

About 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802071) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 59802071
• Molecular Formula: C27H23FN6O4
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.18
• IUPAC Name: 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5CCC(c6cccc(F)c6)C5)c[nH]c34)cc2N1
• InChI: InChI=1S/C27H23FN6O4/c28-18-3-1-2-16(9-18)17-6-7-34(12-17)27(37)19-11-29-24-23(19)31-14-32-25(24)26(36)30-10-15-4-5-21-20(8-15)33-22(35)13-38-21/h1-5,8-9,11,14,17,29H,6-7,10,12-13H2,(H,30,36)(H,33,35)
• InChIKey: KQRRHARYZTZWQL-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802071) is 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5CCC(c6cccc(F)c6)C5)c[nH]c34)cc2N1.

What is the InChIKey of 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is KQRRHARYZTZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O4/c28-18-3-1-2-16(9-18)17-6-7-34(12-17)27(37)19-11-29-24-23(19)31-14-32-25(24)26(36)30-10-15-4-5-21-20(8-15)33-22(35)13-38-21/h1-5,8-9,11,14,17,29H,6-7,10,12-13H2,(H,30,36)(H,33,35).

What are the key properties of 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).