(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one

C23H32FN3O7 — CID 155997346

IUPAC(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)N1
InChIInChI=1S/C23H32FN3O7/c24-16-5-3-15(4-6-16)22(32)27-11-10-26(23(33)17-7-8-20(30)25-17)9-1-2-12-34-14-19(29)21(31)18(28)13-27/h3-6,17-19,21,28-29,31H,1-2,7-14H2,(H,25,30)/t17-,18-,19+,21+/m0/s1
InChIKeyYRZWNMMZQRERCZ-CTAFRAEOSA-N
MW481.52 g/mol
LogP-0.73
Rot. Bonds2

About (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one

(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one (PubChem CID 155997346) has the molecular formula C23H32FN3O7 and a molecular weight of 481.52 g/mol. Its IUPAC name is (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one
PubChem CID155997346
Molecular FormulaC23H32FN3O7
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)N1
InChIInChI=1S/C23H32FN3O7/c24-16-5-3-15(4-6-16)22(32)27-11-10-26(23(33)17-7-8-20(30)25-17)9-1-2-12-34-14-19(29)21(31)18(28)13-27/h3-6,17-19,21,28-29,31H,1-2,7-14H2,(H,25,30)/t17-,18-,19+,21+/m0/s1
InChIKeyYRZWNMMZQRERCZ-CTAFRAEOSA-N
XLogP-0.73
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one (CID 155997346) is (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one is O=C1CC[C@@H](C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)N1.
What is the InChIKey of (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one?
The InChIKey is YRZWNMMZQRERCZ-CTAFRAEOSA-N. The full InChI is InChI=1S/C23H32FN3O7/c24-16-5-3-15(4-6-16)22(32)27-11-10-26(23(33)17-7-8-20(30)25-17)9-1-2-12-34-14-19(29)21(31)18(28)13-27/h3-6,17-19,21,28-29,31H,1-2,7-14H2,(H,25,30)/t17-,18-,19+,21+/m0/s1.
What are the key properties of (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one?
(5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one has a molecular weight of 481.52 g/mol, XLogP of -0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradecane-6-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 155997346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).