1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone

C65H61BrF5N7O6 — CID 159610667

About 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone

1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone (PubChem CID 159610667) has the molecular formula C65H61BrF5N7O6 and a molecular weight of 1211.14 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone.

Molecular Properties

• Compound Name: 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone
• PubChem CID: 159610667
• Molecular Formula: C65H61BrF5N7O6
• Molecular Weight: 1211.14 g/mol
• Exact Mass: 1209.38
• IUPAC Name: 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone
• SMILES: Fc1cccc(CBr)c1.O=C(c1ccc(F)cc1)C1CCCn2[nH]c(=O)cc2C1.O=C(c1ccc(F)cc1)C1CCCn2nc(OCc3ccccc3)cc2C1.O=C(c1ccc(F)cc1)N1CCCn2nc(OCc3cccc(F)c3)cc2C1
• InChI: InChI=1S/C22H21FN2O2.C21H19F2N3O2.C15H15FN2O2.C7H6BrF/c23-19-10-8-17(9-11-19)22(26)18-7-4-12-25-20(13-18)14-21(24-25)27-15-16-5-2-1-3-6-16;22-17-7-5-16(6-8-17)21(27)25-9-2-10-26-19(13-25)12-20(24-26)28-14-15-3-1-4-18(23)11-15;16-12-5-3-10(4-6-12)15(20)11-2-1-7-18-13(8-11)9-14(19)17-18;8-5-6-2-1-3-7(9)4-6/h1-3,5-6,8-11,14,18H,4,7,12-13,15H2;1,3-8,11-12H,2,9-10,13-14H2;3-6,9,11H,1-2,7-8H2,(H,17,19);1-4H,5H2
• InChIKey: MMQPDYLNUJUVAN-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 146.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.14
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone?

The IUPAC name of 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone (CID 159610667) is 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone.

What is the SMILES notation for 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone?

The canonical SMILES for 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone is Fc1cccc(CBr)c1.O=C(c1ccc(F)cc1)C1CCCn2[nH]c(=O)cc2C1.O=C(c1ccc(F)cc1)C1CCCn2nc(OCc3ccccc3)cc2C1.O=C(c1ccc(F)cc1)N1CCCn2nc(OCc3cccc(F)c3)cc2C1.

What is the InChIKey of 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone?

The InChIKey is MMQPDYLNUJUVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2.C21H19F2N3O2.C15H15FN2O2.C7H6BrF/c23-19-10-8-17(9-11-19)22(26)18-7-4-12-25-20(13-18)14-21(24-25)27-15-16-5-2-1-3-6-16;22-17-7-5-16(6-8-17)21(27)25-9-2-10-26-19(13-25)12-20(24-26)28-14-15-3-1-4-18(23)11-15;16-12-5-3-10(4-6-12)15(20)11-2-1-7-18-13(8-11)9-14(19)17-18;8-5-6-2-1-3-7(9)4-6/h1-3,5-6,8-11,14,18H,4,7,12-13,15H2;1,3-8,11-12H,2,9-10,13-14H2;3-6,9,11H,1-2,7-8H2,(H,17,19);1-4H,5H2.

What are the key properties of 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone?

1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone has a molecular weight of 1211.14 g/mol, XLogP of 13.09, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-3-fluorobenzene;5-(4-fluorobenzoyl)-1,4,5,6,7,8-hexahydropyrazolo[1,5-a]azepin-2-one;(4-fluorophenyl)-[2-[(3-fluorophenyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;(4-fluorophenyl)-(2-phenylmethoxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl)methanone is sourced from PubChem (CID 159610667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).