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

C25H23BrClN3O3 — CID 175367292

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

2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 175367292) has the molecular formula C25H23BrClN3O3 and a molecular weight of 528.83 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 175367292
• Molecular Formula: C25H23BrClN3O3
• Molecular Weight: 528.83 g/mol
• Exact Mass: 527.06
• IUPAC Name: 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(C(O)c1cccc(Cl)c1)N1CCCc2nc(C3(c4cccc(Br)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C25H23BrClN3O3/c26-17-6-2-5-16(13-17)25(9-10-25)24-28-20-8-3-11-30(14-19(20)22(32)29-24)23(33)21(31)15-4-1-7-18(27)12-15/h1-2,4-7,12-13,21,31H,3,8-11,14H2,(H,28,29,32)
• InChIKey: CQGCANRCDBQMFE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 175367292) is 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

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

The canonical SMILES for 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(C(O)c1cccc(Cl)c1)N1CCCc2nc(C3(c4cccc(Br)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is CQGCANRCDBQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O3/c26-17-6-2-5-16(13-17)25(9-10-25)24-28-20-8-3-11-30(14-19(20)22(32)29-24)23(33)21(31)15-4-1-7-18(27)12-15/h1-2,4-7,12-13,21,31H,3,8-11,14H2,(H,28,29,32).

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

2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 528.83 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-bromophenyl)cyclopropyl]-6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 175367292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).