6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C₂₅H₂₂F₃N₃O₃ — CID 157027384

About 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157027384) has the molecular formula C₂₅H₂₂F₃N₃O₃ and a molecular weight of 469.46 g/mol. Its IUPAC name is 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157027384
• Molecular Formula: C₂₅H₂₂F₃N₃O₃
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.16
• IUPAC Name: 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(F)c1F)N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C25H22F3N3O3/c26-15-5-1-4-14(12-15)25(9-10-25)24-29-19-8-3-11-31(13-17(19)22(33)30-24)23(34)21(32)16-6-2-7-18(27)20(16)28/h1-2,4-7,12,21,32H,3,8-11,13H2,(H,29,30,33)/t21-/m1/s1
• InChIKey: HUSVNFCPCMADJQ-OAQYLSRUSA-N
• XLogP: 3.28
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157027384) is 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(F)c1F)N1CCCc2nc(C3(c4cccc(F)c4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is HUSVNFCPCMADJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c26-15-5-1-4-14(12-15)25(9-10-25)24-29-19-8-3-11-31(13-17(19)22(33)30-24)23(34)21(32)16-6-2-7-18(27)20(16)28/h1-2,4-7,12,21,32H,3,8-11,13H2,(H,29,30,33)/t21-/m1/s1.

What are the key properties of 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 469.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157027384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157027384 — identifiers, structure, computed properties (public domain)

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