tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate

C18H26BrF2N5O2S — CID 137446757

IUPACtert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCF)N1CCCCN=S1Cc1nc(Br)ccc1F
InChIInChI=1S/C18H26BrF2N5O2S/c1-18(2,3)28-17(27)25-16(22-10-8-20)26-11-5-4-9-23-29(26)12-14-13(21)6-7-15(19)24-14/h6-7H,4-5,8-12H2,1-3H3,(H,22,25,27)
InChIKeyLJDJQQCLSVUNSO-UHFFFAOYSA-N
MW494.41 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate

tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate (PubChem CID 137446757) has the molecular formula C18H26BrF2N5O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate
PubChem CID137446757
Molecular FormulaC18H26BrF2N5O2S
Molecular Weight494.41 g/mol
Exact Mass493.10
IUPAC Nametert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCF)N1CCCCN=S1Cc1nc(Br)ccc1F
InChIInChI=1S/C18H26BrF2N5O2S/c1-18(2,3)28-17(27)25-16(22-10-8-20)26-11-5-4-9-23-29(26)12-14-13(21)6-7-15(19)24-14/h6-7H,4-5,8-12H2,1-3H3,(H,22,25,27)
InChIKeyLJDJQQCLSVUNSO-UHFFFAOYSA-N
XLogP4.15
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate (CID 137446757) is tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCF)N1CCCCN=S1Cc1nc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate?
The InChIKey is LJDJQQCLSVUNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrF2N5O2S/c1-18(2,3)28-17(27)25-16(22-10-8-20)26-11-5-4-9-23-29(26)12-14-13(21)6-7-15(19)24-14/h6-7H,4-5,8-12H2,1-3H3,(H,22,25,27).
What are the key properties of tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate?
tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate has a molecular weight of 494.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-[1-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1λ4-thia-2,7-diazacyclohept-7-en-2-yl]-N-(2-fluoroethyl)carbonimidoyl]carbamate is sourced from PubChem (CID 137446757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).