(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one

C27H30FN5O3 — CID 135869406

IUPAC(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one
SMILESCOCCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-18-16-32(17-30-18)24-11-6-20(15-25(24)36-4)14-23-26(34)33(27(31-23)29-12-5-13-35-3)19(2)21-7-9-22(28)10-8-21/h6-11,14-17,19H,5,12-13H2,1-4H3,(H,29,31)/b23-14-/t19-/m0/s1
InChIKeyHAOZYCZGGXDUON-CSMVZQPBSA-N
MW491.57 g/mol
LogP4.25
Rot. Bonds9

About (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one

(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one (PubChem CID 135869406) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one
PubChem CID135869406
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one
SMILESCOCCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-18-16-32(17-30-18)24-11-6-20(15-25(24)36-4)14-23-26(34)33(27(31-23)29-12-5-13-35-3)19(2)21-7-9-22(28)10-8-21/h6-11,14-17,19H,5,12-13H2,1-4H3,(H,29,31)/b23-14-/t19-/m0/s1
InChIKeyHAOZYCZGGXDUON-CSMVZQPBSA-N
XLogP4.25
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one?
The IUPAC name of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one (CID 135869406) is (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one?
The canonical SMILES for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one is COCCC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one?
The InChIKey is HAOZYCZGGXDUON-CSMVZQPBSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-18-16-32(17-30-18)24-11-6-20(15-25(24)36-4)14-23-26(34)33(27(31-23)29-12-5-13-35-3)19(2)21-7-9-22(28)10-8-21/h6-11,14-17,19H,5,12-13H2,1-4H3,(H,29,31)/b23-14-/t19-/m0/s1.
What are the key properties of (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one?
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one has a molecular weight of 491.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3-methoxypropylimino)imidazolidin-4-one is sourced from PubChem (CID 135869406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).