tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H26ClFN6O2S — CID 166138894

IUPACtert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)C1=NCCN1C(Cl)=C2F
InChIInChI=1S/C21H26ClFN6O2S/c1-21(2,3)31-20(30)29-11-5-6-12(29)10-27(9-11)18-13-15(25-19(26-18)32-4)14(23)16(22)28-8-7-24-17(13)28/h11-12H,5-10H2,1-4H3/t11-,12+
InChIKeyQIYBSCRBCCUZPM-TXEJJXNPSA-N
MW481.00 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166138894) has the molecular formula C21H26ClFN6O2S and a molecular weight of 481.00 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166138894
Molecular FormulaC21H26ClFN6O2S
Molecular Weight481.00 g/mol
Exact Mass480.15
IUPAC Nametert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)C1=NCCN1C(Cl)=C2F
InChIInChI=1S/C21H26ClFN6O2S/c1-21(2,3)31-20(30)29-11-5-6-12(29)10-27(9-11)18-13-15(25-19(26-18)32-4)14(23)16(22)28-8-7-24-17(13)28/h11-12H,5-10H2,1-4H3/t11-,12+
InChIKeyQIYBSCRBCCUZPM-TXEJJXNPSA-N
XLogP3.70
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-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 (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166138894) is tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n1)C1=NCCN1C(Cl)=C2F.
What is the InChIKey of tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QIYBSCRBCCUZPM-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H26ClFN6O2S/c1-21(2,3)31-20(30)29-11-5-6-12(29)10-27(9-11)18-13-15(25-19(26-18)32-4)14(23)16(22)28-8-7-24-17(13)28/h11-12H,5-10H2,1-4H3/t11-,12+.
What are the key properties of tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 481.00 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-11-methylsulfanyl-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166138894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).