tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate

C18H27FN6O3S — CID 118687982

About tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate

tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate (PubChem CID 118687982) has the molecular formula C18H27FN6O3S and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate
• PubChem CID: 118687982
• Molecular Formula: C18H27FN6O3S
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.18
• IUPAC Name: tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(N)ccc2F)C[S@]2(=O)=NCCCCN12
• InChI: InChI=1S/C18H27FN6O3S/c1-17(2,3)28-16(26)23-15-24-18(4,14-12(19)7-8-13(20)22-14)11-29(27)21-9-5-6-10-25(15)29/h7-8H,5-6,9-11H2,1-4H3,(H2,20,22)(H,23,24,26)/t18-,29-/m0/s1
• InChIKey: PEFFBBDDGSGRND-YRVHBCJASA-N
• XLogP: 2.39
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate (CID 118687982) is tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(N)ccc2F)C[S@]2(=O)=NCCCCN12.

What is the InChIKey of tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate?

The InChIKey is PEFFBBDDGSGRND-YRVHBCJASA-N. The full InChI is InChI=1S/C18H27FN6O3S/c1-17(2,3)28-16(26)23-15-24-18(4,14-12(19)7-8-13(20)22-14)11-29(27)21-9-5-6-10-25(15)29/h7-8H,5-6,9-11H2,1-4H3,(H2,20,22)(H,23,24,26)/t18-,29-/m0/s1.

What are the key properties of tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate?

tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate is sourced from PubChem (CID 118687982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).