(3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C29H31FN4O3 — CID 70819946

IUPAC(3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCc5cc(N6CCOCC6)c(F)cc54)C3=O)cc2O)cn1
InChIInChI=1S/C29H31FN4O3/c1-19-17-33(18-31-19)26-6-4-20(14-28(26)35)13-22-3-2-8-34(29(22)36)25-7-5-21-15-27(24(30)16-23(21)25)32-9-11-37-12-10-32/h4,6,13-18,25,35H,2-3,5,7-12H2,1H3/b22-13+/t25-/m0/s1
InChIKeyIPMCMHHTERVWKD-NQDYMZAQSA-N
MW502.59 g/mol
LogP4.56
Rot. Bonds4

About (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 70819946) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID70819946
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name(3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCc5cc(N6CCOCC6)c(F)cc54)C3=O)cc2O)cn1
InChIInChI=1S/C29H31FN4O3/c1-19-17-33(18-31-19)26-6-4-20(14-28(26)35)13-22-3-2-8-34(29(22)36)25-7-5-21-15-27(24(30)16-23(21)25)32-9-11-37-12-10-32/h4,6,13-18,25,35H,2-3,5,7-12H2,1H3/b22-13+/t25-/m0/s1
InChIKeyIPMCMHHTERVWKD-NQDYMZAQSA-N
XLogP4.56
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 70819946) is (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is Cc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCc5cc(N6CCOCC6)c(F)cc54)C3=O)cc2O)cn1.
What is the InChIKey of (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is IPMCMHHTERVWKD-NQDYMZAQSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-19-17-33(18-31-19)26-6-4-20(14-28(26)35)13-22-3-2-8-34(29(22)36)25-7-5-21-15-27(24(30)16-23(21)25)32-9-11-37-12-10-32/h4,6,13-18,25,35H,2-3,5,7-12H2,1H3/b22-13+/t25-/m0/s1.
What are the key properties of (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 502.59 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1S)-6-fluoro-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]-3-[[3-hydroxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 70819946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).