tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate

C17H18FN3O4 — CID 67951276

IUPACtert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C17H18FN3O4/c1-8-12-9-5-6-19-15(18)13(9)16(23)20-10(14(12)25-21-8)7-11(22)24-17(2,3)4/h5-6,10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1
InChIKeyBHYZOQUDMYQGQH-JTQLQIEISA-N
MW347.35 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate

tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate (PubChem CID 67951276) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate
PubChem CID67951276
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Nametert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C17H18FN3O4/c1-8-12-9-5-6-19-15(18)13(9)16(23)20-10(14(12)25-21-8)7-11(22)24-17(2,3)4/h5-6,10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1
InChIKeyBHYZOQUDMYQGQH-JTQLQIEISA-N
XLogP2.70
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate?
The IUPAC name of tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate (CID 67951276) is tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate is Cc1noc2c1-c1ccnc(F)c1C(=O)N[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate?
The InChIKey is BHYZOQUDMYQGQH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-8-12-9-5-6-19-15(18)13(9)16(23)20-10(14(12)25-21-8)7-11(22)24-17(2,3)4/h5-6,10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1.
What are the key properties of tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate?
tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate has a molecular weight of 347.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetate is sourced from PubChem (CID 67951276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).