tert-butyl 2-[(7S)-11-fluoro-8-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 67811853

IUPACtert-butyl 2-[(7S)-11-fluoro-8-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
SMILESCN1C(=O)c2c(ccnc2F)-c2cnoc2[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H18FN3O4/c1-17(2,3)24-12(22)7-11-14-10(8-20-25-14)9-5-6-19-15(18)13(9)16(23)21(11)4/h5-6,8,11H,7H2,1-4H3/t11-/m0/s1
InChIKeyAZPYQBPAVQKKLQ-NSHDSACASA-N
MW347.35 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 2-[(7S)-11-fluoro-8-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-8-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 67811853) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is tert-butyl 2-[(7S)-11-fluoro-8-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-8-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 CID67811853
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Nametert-butyl 2-[(7S)-11-fluoro-8-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
SMILESCN1C(=O)c2c(ccnc2F)-c2cnoc2[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H18FN3O4/c1-17(2,3)24-12(22)7-11-14-10(8-20-25-14)9-5-6-19-15(18)13(9)16(23)21(11)4/h5-6,8,11H,7H2,1-4H3/t11-/m0/s1
InChIKeyAZPYQBPAVQKKLQ-NSHDSACASA-N
XLogP2.73
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(7S)-11-fluoro-8-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-8-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-8-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 67811853) is tert-butyl 2-[(7S)-11-fluoro-8-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-8-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-8-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 CN1C(=O)c2c(ccnc2F)-c2cnoc2[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(7S)-11-fluoro-8-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 AZPYQBPAVQKKLQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-17(2,3)24-12(22)7-11-14-10(8-20-25-14)9-5-6-19-15(18)13(9)16(23)21(11)4/h5-6,8,11H,7H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl 2-[(7S)-11-fluoro-8-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-8-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 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7S)-11-fluoro-8-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 67811853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).