(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

C22H30F3N3O5 — CID 11113492

IUPAC(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C22H30F3N3O5/c1-13(2)10-17-16(20(30)28-32)4-3-9-33-15-7-5-14(6-8-15)11-18(27-19(17)29)21(31)26-12-22(23,24)25/h5-8,13,16-18,32H,3-4,9-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17+,18-/m0/s1
InChIKeyPNLMWJPYDPWVER-KSZLIROESA-N
MW473.49 g/mol
LogP2.35
Rot. Bonds5

About (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (PubChem CID 11113492) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.

Molecular Properties

Compound Name(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
PubChem CID11113492
Molecular FormulaC22H30F3N3O5
Molecular Weight473.49 g/mol
Exact Mass473.21
IUPAC Name(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C22H30F3N3O5/c1-13(2)10-17-16(20(30)28-32)4-3-9-33-15-7-5-14(6-8-15)11-18(27-19(17)29)21(31)26-12-22(23,24)25/h5-8,13,16-18,32H,3-4,9-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17+,18-/m0/s1
InChIKeyPNLMWJPYDPWVER-KSZLIROESA-N
XLogP2.35
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The IUPAC name of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (CID 11113492) is (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.
What is the SMILES notation for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The canonical SMILES for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The InChIKey is PNLMWJPYDPWVER-KSZLIROESA-N. The full InChI is InChI=1S/C22H30F3N3O5/c1-13(2)10-17-16(20(30)28-32)4-3-9-33-15-7-5-14(6-8-15)11-18(27-19(17)29)21(31)26-12-22(23,24)25/h5-8,13,16-18,32H,3-4,9-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17+,18-/m0/s1.
What are the key properties of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide has a molecular weight of 473.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-(2,2,2-trifluoroethyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is sourced from PubChem (CID 11113492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).