3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

C24H27F2N5O4 — CID 67013818

About 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 67013818) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
• PubChem CID: 67013818
• Molecular Formula: C24H27F2N5O4
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.20
• IUPAC Name: 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
• SMILES: COc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C24H27F2N5O4/c1-34-22-20-15(23(32)31(28)24(33)30(20)13-7-8-13)9-17(25)21(22)29-10-16(18(26)11-29)19(27)12-35-14-5-3-2-4-6-14/h2-6,9,13,16,18-19H,7-8,10-12,27-28H2,1H3/t16-,18+,19-/m0/s1
• InChIKey: NQPUKCYBHWTSMP-UHOSZYNNSA-N
• XLogP: 1.54
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?

The IUPAC name of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 67013818) is 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

What is the SMILES notation for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?

The canonical SMILES for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2C[C@H]([C@@H](N)COc3ccccc3)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.

What is the InChIKey of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?

The InChIKey is NQPUKCYBHWTSMP-UHOSZYNNSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-34-22-20-15(23(32)31(28)24(33)30(20)13-7-8-13)9-17(25)21(22)29-10-16(18(26)11-29)19(27)12-35-14-5-3-2-4-6-14/h2-6,9,13,16,18-19H,7-8,10-12,27-28H2,1H3/t16-,18+,19-/m0/s1.

What are the key properties of 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?

3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 487.51 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 67013818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).