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

C22H26FN3O6 — CID 67951271

IUPACtert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C22H26FN3O6/c1-11-15-12-8-9-24-18(23)16(12)19(28)26(20(29)31-22(5,6)7)13(17(15)32-25-11)10-14(27)30-21(2,3)4/h8-9,13H,10H2,1-7H3/t13-/m0/s1
InChIKeyUFMQMVBFQKHIMY-ZDUSSCGKSA-N
MW447.46 g/mol
LogP4.35
Rot. Bonds2

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

tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (PubChem CID 67951271) has the molecular formula C22H26FN3O6 and a molecular weight of 447.46 g/mol. Its IUPAC name is tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
PubChem CID67951271
Molecular FormulaC22H26FN3O6
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Nametert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C22H26FN3O6/c1-11-15-12-8-9-24-18(23)16(12)19(28)26(20(29)31-22(5,6)7)13(17(15)32-25-11)10-14(27)30-21(2,3)4/h8-9,13H,10H2,1-7H3/t13-/m0/s1
InChIKeyUFMQMVBFQKHIMY-ZDUSSCGKSA-N
XLogP4.35
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The IUPAC name of tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (CID 67951271) is tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.
What is the SMILES notation for tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The canonical SMILES for tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is Cc1noc2c1-c1ccnc(F)c1C(=O)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The InChIKey is UFMQMVBFQKHIMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26FN3O6/c1-11-15-12-8-9-24-18(23)16(12)19(28)26(20(29)31-22(5,6)7)13(17(15)32-25-11)10-14(27)30-21(2,3)4/h8-9,13H,10H2,1-7H3/t13-/m0/s1.
What are the key properties of tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-11-fluoro-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is sourced from PubChem (CID 67951271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).