1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one

C28H30FN3O3 — CID 67549876

IUPAC1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(C=C2CCCN([C@H](c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C28H30FN3O3/c1-18-17-30-27(31-18)23-12-7-19(16-25(23)34-2)15-21-5-3-13-32(28(21)33)26(24-6-4-14-35-24)20-8-10-22(29)11-9-20/h7-12,15-17,24,26H,3-6,13-14H2,1-2H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyUSBPHOJMCDTQNI-AZGAKELHSA-N
MW475.56 g/mol
LogP5.46
Rot. Bonds6

About 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one

1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 67549876) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one
PubChem CID67549876
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(C=C2CCCN([C@H](c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C28H30FN3O3/c1-18-17-30-27(31-18)23-12-7-19(16-25(23)34-2)15-21-5-3-13-32(28(21)33)26(24-6-4-14-35-24)20-8-10-22(29)11-9-20/h7-12,15-17,24,26H,3-6,13-14H2,1-2H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyUSBPHOJMCDTQNI-AZGAKELHSA-N
XLogP5.46
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one (CID 67549876) is 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN([C@H](c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-c1ncc(C)[nH]1.
What is the InChIKey of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is USBPHOJMCDTQNI-AZGAKELHSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-18-17-30-27(31-18)23-12-7-19(16-25(23)34-2)15-21-5-3-13-32(28(21)33)26(24-6-4-14-35-24)20-8-10-22(29)11-9-20/h7-12,15-17,24,26H,3-6,13-14H2,1-2H3,(H,30,31)/t24-,26+/m0/s1.
What are the key properties of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 475.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 67549876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).