2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

C32H27FN4O2 — CID 135155854

IUPAC2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)N2CCc3cc(F)ccc3C2)c1
InChIInChI=1S/C32H27FN4O2/c33-28-15-14-25-21-36(17-16-23(25)19-28)29(38)24-9-7-8-22(18-24)20-37-30(39)32(35-31(37)34,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-15,18-19H,16-17,20-21H2,(H2,34,35)
InChIKeyWSMSHHTXGMSOGM-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.62
Rot. Bonds5

About 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 135155854) has the molecular formula C32H27FN4O2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID135155854
Molecular FormulaC32H27FN4O2
Molecular Weight518.59 g/mol
Exact Mass518.21
IUPAC Name2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)N2CCc3cc(F)ccc3C2)c1
InChIInChI=1S/C32H27FN4O2/c33-28-15-14-25-21-36(17-16-23(25)19-28)29(38)24-9-7-8-22(18-24)20-37-30(39)32(35-31(37)34,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-15,18-19H,16-17,20-21H2,(H2,34,35)
InChIKeyWSMSHHTXGMSOGM-UHFFFAOYSA-N
XLogP4.62
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 135155854) is 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)N2CCc3cc(F)ccc3C2)c1.
What is the InChIKey of 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is WSMSHHTXGMSOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O2/c33-28-15-14-25-21-36(17-16-23(25)19-28)29(38)24-9-7-8-22(18-24)20-37-30(39)32(35-31(37)34,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-15,18-19H,16-17,20-21H2,(H2,34,35).
What are the key properties of 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 518.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 135155854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).