tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate

C23H26ClFN6O7 — CID 155103087

IUPACtert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
SMILESCOc1cc(F)c(COCC(C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26ClFN6O7/c1-12(10-37-11-13-6-16(31(34)35)18(36-5)7-14(13)25)27-21(32)17-9-26-20-15(8-19(24)29-30(17)20)28-22(33)38-23(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyMKIXWCHATRDXSA-UHFFFAOYSA-N
MW552.95 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate

tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate (PubChem CID 155103087) has the molecular formula C23H26ClFN6O7 and a molecular weight of 552.95 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
PubChem CID155103087
Molecular FormulaC23H26ClFN6O7
Molecular Weight552.95 g/mol
Exact Mass552.15
IUPAC Nametert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
SMILESCOc1cc(F)c(COCC(C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26ClFN6O7/c1-12(10-37-11-13-6-16(31(34)35)18(36-5)7-14(13)25)27-21(32)17-9-26-20-15(8-19(24)29-30(17)20)28-22(33)38-23(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyMKIXWCHATRDXSA-UHFFFAOYSA-N
XLogP4.12
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.95
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate (CID 155103087) is tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate is COc1cc(F)c(COCC(C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The InChIKey is MKIXWCHATRDXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O7/c1-12(10-37-11-13-6-16(31(34)35)18(36-5)7-14(13)25)27-21(32)17-9-26-20-15(8-19(24)29-30(17)20)28-22(33)38-23(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,27,32)(H,28,33).
What are the key properties of tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?
tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate has a molecular weight of 552.95 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate is sourced from PubChem (CID 155103087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).