[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone

C24H36FN3O6 — CID 155997367

IUPAC[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C24H36FN3O6/c25-19-7-5-17(6-8-19)23(32)28-12-11-27(24(33)18-4-3-9-26-14-18)10-1-2-13-34-16-21(30)22(31)20(29)15-28/h5-8,18,20-22,26,29-31H,1-4,9-16H2/t18-,20+,21-,22-/m1/s1
InChIKeyVDLJYDSOTNXHBK-FVTFTPSCSA-N
MW481.57 g/mol
LogP-0.01
Rot. Bonds2

About [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone

[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone (PubChem CID 155997367) has the molecular formula C24H36FN3O6 and a molecular weight of 481.57 g/mol. Its IUPAC name is [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone
PubChem CID155997367
Molecular FormulaC24H36FN3O6
Molecular Weight481.57 g/mol
Exact Mass481.26
IUPAC Name[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C24H36FN3O6/c25-19-7-5-17(6-8-19)23(32)28-12-11-27(24(33)18-4-3-9-26-14-18)10-1-2-13-34-16-21(30)22(31)20(29)15-28/h5-8,18,20-22,26,29-31H,1-4,9-16H2/t18-,20+,21-,22-/m1/s1
InChIKeyVDLJYDSOTNXHBK-FVTFTPSCSA-N
XLogP-0.01
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone with MolForge

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Related Compounds

(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one
CID 155997346
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
[1-(4-fluorobenzoyl)piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110883925
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
CID 171687711
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119282090
1,4-oxazepan-4-yl-[(3S)-piperidin-3-yl]methanone
CID 81141474
[2-(4-fluorophenyl)morpholin-4-yl]-piperidin-3-ylmethanone
CID 60963365
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
(4-aminopiperidin-1-yl)-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 119372894
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-morpholin-3-ylmethanone;hydrochloride
CID 119710339
[4-(4-fluorophenoxy)piperidin-1-yl]-piperidin-3-ylmethanone
CID 119308981

Frequently Asked Questions

What is the IUPAC name of [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone?
The IUPAC name of [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone (CID 155997367) is [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone.
What is the SMILES notation for [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone?
The canonical SMILES for [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone is O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone?
The InChIKey is VDLJYDSOTNXHBK-FVTFTPSCSA-N. The full InChI is InChI=1S/C24H36FN3O6/c25-19-7-5-17(6-8-19)23(32)28-12-11-27(24(33)18-4-3-9-26-14-18)10-1-2-13-34-16-21(30)22(31)20(29)15-28/h5-8,18,20-22,26,29-31H,1-4,9-16H2/t18-,20+,21-,22-/m1/s1.
What are the key properties of [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone?
[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone has a molecular weight of 481.57 g/mol, XLogP of -0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone is sourced from PubChem (CID 155997367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).