(4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone

C23H33FN4O5 — CID 155997401

IUPAC(4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone
SMILESCn1cnc(CN2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H33FN4O5/c1-26-12-19(25-16-26)13-27-8-2-3-11-33-15-21(30)22(31)20(29)14-28(10-9-27)23(32)17-4-6-18(24)7-5-17/h4-7,12,16,20-22,29-31H,2-3,8-11,13-15H2,1H3/t20-,21+,22+/m0/s1
InChIKeyVVWDBETUGZYAOF-BHDDXSALSA-N
MW464.54 g/mol
LogP0.40
Rot. Bonds3

About (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone

(4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone (PubChem CID 155997401) has the molecular formula C23H33FN4O5 and a molecular weight of 464.54 g/mol. Its IUPAC name is (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone
PubChem CID155997401
Molecular FormulaC23H33FN4O5
Molecular Weight464.54 g/mol
Exact Mass464.24
IUPAC Name(4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone
SMILESCn1cnc(CN2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H33FN4O5/c1-26-12-19(25-16-26)13-27-8-2-3-11-33-15-21(30)22(31)20(29)14-28(10-9-27)23(32)17-4-6-18(24)7-5-17/h4-7,12,16,20-22,29-31H,2-3,8-11,13-15H2,1H3/t20-,21+,22+/m0/s1
InChIKeyVVWDBETUGZYAOF-BHDDXSALSA-N
XLogP0.40
TPSA111.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-N-(2-(1-beta-D-Glucopyranosyl-1H-imidazol-4-yl)ethyl)-N-methyl-3-phenyl-2-propenamide
CID 5281818
1-benzoyl-3-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876188
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylimidazole-4-carboxamide
CID 118652115
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75536647
Casimiroedin
CID 5382459
N-[[(2S)-1-(1-benzylimidazol-4-yl)-3-hydroxypropan-2-yl]-(2-methylpropyl)carbamoyl]benzamide
CID 102056384
[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium
CID 87366406
(4-fluorophenyl)-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]methanone
CID 123668540
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-yl]benzamide
CID 159722083
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)-3,6-dihydropurin-6-yl]benzamide
CID 169074196
N-[[(2S)-1-(1-benzylimidazol-4-yl)-3-hydroxypropan-2-yl]-ethylcarbamoyl]benzamide
CID 102056383
4-fluoro-N-[3-({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amino)-3-oxopropyl]benzamide
CID 50978386

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone (CID 155997401) is (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone is Cn1cnc(CN2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone?
The InChIKey is VVWDBETUGZYAOF-BHDDXSALSA-N. The full InChI is InChI=1S/C23H33FN4O5/c1-26-12-19(25-16-26)13-27-8-2-3-11-33-15-21(30)22(31)20(29)14-28(10-9-27)23(32)17-4-6-18(24)7-5-17/h4-7,12,16,20-22,29-31H,2-3,8-11,13-15H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone?
(4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone has a molecular weight of 464.54 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(11S,12R,13R)-11,12,13-trihydroxy-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]methanone is sourced from PubChem (CID 155997401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).