3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea

C24H24ClF3N6O3 — CID 154929593

About 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea

3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea (PubChem CID 154929593) has the molecular formula C24H24ClF3N6O3 and a molecular weight of 536.94 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea
• PubChem CID: 154929593
• Molecular Formula: C24H24ClF3N6O3
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea
• SMILES: CCC(O)N(C(=O)Nc1ccc(F)c(Cl)c1)C(C)c1cnc(OCN2C=CNN2)c2cc(F)c(F)cc12
• InChI: InChI=1S/C24H24ClF3N6O3/c1-3-22(35)34(24(36)31-14-4-5-19(26)18(25)8-14)13(2)17-11-29-23(37-12-33-7-6-30-32-33)16-10-21(28)20(27)9-15(16)17/h4-11,13,22,30,32,35H,3,12H2,1-2H3,(H,31,36)
• InChIKey: KPZJJLSIEIENNZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 101.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea (CID 154929593) is 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea is CCC(O)N(C(=O)Nc1ccc(F)c(Cl)c1)C(C)c1cnc(OCN2C=CNN2)c2cc(F)c(F)cc12.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea?

The InChIKey is KPZJJLSIEIENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O3/c1-3-22(35)34(24(36)31-14-4-5-19(26)18(25)8-14)13(2)17-11-29-23(37-12-33-7-6-30-32-33)16-10-21(28)20(27)9-15(16)17/h4-11,13,22,30,32,35H,3,12H2,1-2H3,(H,31,36).

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea?

3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea has a molecular weight of 536.94 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[1-[1-(1,2-dihydrotriazol-3-ylmethoxy)-6,7-difluoroisoquinolin-4-yl]ethyl]-1-(1-hydroxypropyl)urea is sourced from PubChem (CID 154929593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).