(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one

C23H22FN5O3 — CID 25255724

IUPAC(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O3/c1-14-11-28(13-26-14)19-8-3-15(10-21(19)32-2)9-18-22(31)29(23(25)27-18)20(12-30)16-4-6-17(24)7-5-16/h3-11,13,20,30H,12H2,1-2H3,(H2,25,27)/b18-9-/t20-/m1/s1
InChIKeyCZNFTZRVADOGMD-BFHGZXLWSA-N
MW435.46 g/mol
LogP2.56
Rot. Bonds6

About (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one

(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (PubChem CID 25255724) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
PubChem CID25255724
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O3/c1-14-11-28(13-26-14)19-8-3-15(10-21(19)32-2)9-18-22(31)29(23(25)27-18)20(12-30)16-4-6-17(24)7-5-16/h3-11,13,20,30H,12H2,1-2H3,(H2,25,27)/b18-9-/t20-/m1/s1
InChIKeyCZNFTZRVADOGMD-BFHGZXLWSA-N
XLogP2.56
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one (CID 25255724) is (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
The InChIKey is CZNFTZRVADOGMD-BFHGZXLWSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14-11-28(13-26-14)19-8-3-15(10-21(19)32-2)9-18-22(31)29(23(25)27-18)20(12-30)16-4-6-17(24)7-5-16/h3-11,13,20,30H,12H2,1-2H3,(H2,25,27)/b18-9-/t20-/m1/s1.
What are the key properties of (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one?
(5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one has a molecular weight of 435.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-3-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 25255724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).