1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane

C27H36ClF2N5O3 — CID 143763501

About 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane

1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane (PubChem CID 143763501) has the molecular formula C27H36ClF2N5O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane.

Molecular Properties

• Compound Name: 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane
• PubChem CID: 143763501
• Molecular Formula: C27H36ClF2N5O3
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.25
• IUPAC Name: 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane
• SMILES: C.CC(=O)Nc1cc2cc(F)ccc2cn1.CCC(C[C@@H](O)CN)N(C)C(=O)NCc1cccc(F)c1Cl
• InChI: InChI=1S/C15H23ClFN3O2.C11H9FN2O.CH4/c1-3-11(7-12(21)8-18)20(2)15(22)19-9-10-5-4-6-13(17)14(10)16;1-7(15)14-11-5-9-4-10(12)3-2-8(9)6-13-11;/h4-6,11-12,21H,3,7-9,18H2,1-2H3,(H,19,22);2-6H,1H3,(H,13,14,15);1H4/t11?,12-;;/m1../s1
• InChIKey: UERBFJDERZDRPD-GZLBOCEFSA-N
• XLogP: 5.08
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane?

The IUPAC name of 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane (CID 143763501) is 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane.

What is the SMILES notation for 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane?

The canonical SMILES for 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane is C.CC(=O)Nc1cc2cc(F)ccc2cn1.CCC(C[C@@H](O)CN)N(C)C(=O)NCc1cccc(F)c1Cl.

What is the InChIKey of 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane?

The InChIKey is UERBFJDERZDRPD-GZLBOCEFSA-N. The full InChI is InChI=1S/C15H23ClFN3O2.C11H9FN2O.CH4/c1-3-11(7-12(21)8-18)20(2)15(22)19-9-10-5-4-6-13(17)14(10)16;1-7(15)14-11-5-9-4-10(12)3-2-8(9)6-13-11;/h4-6,11-12,21H,3,7-9,18H2,1-2H3,(H,19,22);2-6H,1H3,(H,13,14,15);1H4/t11?,12-;;/m1../s1.

What are the key properties of 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane?

1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane has a molecular weight of 552.07 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane is sourced from PubChem (CID 143763501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).