(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one

C25H36FNO5 — CID 148736760

IUPAC(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)CCCCF)Cc2ccc(cc2)OCCC[C@@H]1C(=O)CO
InChIInChI=1S/C25H36FNO5/c1-17(2)14-21-20(24(30)16-28)6-5-13-32-19-10-8-18(9-11-19)15-22(27-25(21)31)23(29)7-3-4-12-26/h8-11,17,20-22,28H,3-7,12-16H2,1-2H3,(H,27,31)/t20-,21+,22-/m0/s1
InChIKeyOCAVWZGCWONCRQ-BDTNDASRSA-N
MW449.56 g/mol
LogP3.44
Rot. Bonds9

About (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one

(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one (PubChem CID 148736760) has the molecular formula C25H36FNO5 and a molecular weight of 449.56 g/mol. Its IUPAC name is (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one.

Molecular Properties

Compound Name(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
PubChem CID148736760
Molecular FormulaC25H36FNO5
Molecular Weight449.56 g/mol
Exact Mass449.26
IUPAC Name(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)CCCCF)Cc2ccc(cc2)OCCC[C@@H]1C(=O)CO
InChIInChI=1S/C25H36FNO5/c1-17(2)14-21-20(24(30)16-28)6-5-13-32-19-10-8-18(9-11-19)15-22(27-25(21)31)23(29)7-3-4-12-26/h8-11,17,20-22,28H,3-7,12-16H2,1-2H3,(H,27,31)/t20-,21+,22-/m0/s1
InChIKeyOCAVWZGCWONCRQ-BDTNDASRSA-N
XLogP3.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one with MolForge

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Related Compounds

N-butyl-4-[(6S,7R,10S)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-4-oxobutanamide
CID 158453193
(6S,7R,10S)-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-[4-[2-(2-propoxyethoxy)ethoxy]butanoyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxamide
CID 155607756
tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate
CID 10599508
(6S,7R,10S)-6-N-hydroxy-10-N-[2-(methylamino)-2-oxoethyl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 10344307
(6S,7R,10S)-10-[(3R)-7-amino-3-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxamide
CID 155607749
tert-butyl N-[3-[[2-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]acetyl]amino]propyl]carbamate
CID 58582829
(6S,7R,10S)-6-N-hydroxy-10-N-[(2S)-1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 11763342
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138705664
tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate
CID 10865129
(6S,7R,10S)-10-N-[2-[2-[2-[2-[3-[2-[2-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethyl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097072
2-[4-(carboxymethyl)-7-[2-[[(5R)-8-(diaminomethylideneamino)-5-[2-[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-10-yl]-2-oxoethyl]-4-oxooctyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid;copper
CID 162281441
S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CID 155097073

Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
The IUPAC name of (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one (CID 148736760) is (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one.
What is the SMILES notation for (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
The canonical SMILES for (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one is CC(C)C[C@H]1C(=O)N[C@H](C(=O)CCCCF)Cc2ccc(cc2)OCCC[C@@H]1C(=O)CO.
What is the InChIKey of (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
The InChIKey is OCAVWZGCWONCRQ-BDTNDASRSA-N. The full InChI is InChI=1S/C25H36FNO5/c1-17(2)14-21-20(24(30)16-28)6-5-13-32-19-10-8-18(9-11-19)15-22(27-25(21)31)23(29)7-3-4-12-26/h8-11,17,20-22,28H,3-7,12-16H2,1-2H3,(H,27,31)/t20-,21+,22-/m0/s1.
What are the key properties of (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one?
(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one has a molecular weight of 449.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one is sourced from PubChem (CID 148736760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).