2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one

C22H26FN3O2 — CID 163888615

IUPAC2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one
SMILESC[C@@H](CF)CC1=CC=C(C2(c3cccc(CO)c3)N=C(N)N(C)C2=O)C2CC12
InChIInChI=1S/C22H26FN3O2/c1-13(11-23)8-15-6-7-19(18-10-17(15)18)22(20(28)26(2)21(24)25-22)16-5-3-4-14(9-16)12-27/h3-7,9,13,17-18,27H,8,10-12H2,1-2H3,(H2,24,25)/t13-,17?,18?,22?/m1/s1
InChIKeyPZPNNCLTQOJGPJ-IIMKQAPOSA-N
MW383.47 g/mol
LogP2.66
Rot. Bonds6

About 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one (PubChem CID 163888615) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one
PubChem CID163888615
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one
SMILESC[C@@H](CF)CC1=CC=C(C2(c3cccc(CO)c3)N=C(N)N(C)C2=O)C2CC12
InChIInChI=1S/C22H26FN3O2/c1-13(11-23)8-15-6-7-19(18-10-17(15)18)22(20(28)26(2)21(24)25-22)16-5-3-4-14(9-16)12-27/h3-7,9,13,17-18,27H,8,10-12H2,1-2H3,(H2,24,25)/t13-,17?,18?,22?/m1/s1
InChIKeyPZPNNCLTQOJGPJ-IIMKQAPOSA-N
XLogP2.66
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one (CID 163888615) is 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one is C[C@@H](CF)CC1=CC=C(C2(c3cccc(CO)c3)N=C(N)N(C)C2=O)C2CC12.
What is the InChIKey of 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is PZPNNCLTQOJGPJ-IIMKQAPOSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-13(11-23)8-15-6-7-19(18-10-17(15)18)22(20(28)26(2)21(24)25-22)16-5-3-4-14(9-16)12-27/h3-7,9,13,17-18,27H,8,10-12H2,1-2H3,(H2,24,25)/t13-,17?,18?,22?/m1/s1.
What are the key properties of 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 383.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-[(2R)-3-fluoro-2-methylpropyl]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-5-[3-(hydroxymethyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 163888615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).