N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide

C24H25FN4O3 — CID 166629928

IUPACN-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide
SMILESC=C(F)C(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H25FN4O3/c1-17(25)22(30)29(20-8-9-21-19(14-20)16-27-28(21)2)24(10-12-32-13-11-24)23(31)26-15-18-6-4-3-5-7-18/h3-9,14,16H,1,10-13,15H2,2H3,(H,26,31)
InChIKeyLQTWDXOXTNRKGB-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.26
Rot. Bonds6

About N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide

N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide (PubChem CID 166629928) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide
PubChem CID166629928
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide
SMILESC=C(F)C(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H25FN4O3/c1-17(25)22(30)29(20-8-9-21-19(14-20)16-27-28(21)2)24(10-12-32-13-11-24)23(31)26-15-18-6-4-3-5-7-18/h3-9,14,16H,1,10-13,15H2,2H3,(H,26,31)
InChIKeyLQTWDXOXTNRKGB-UHFFFAOYSA-N
XLogP3.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide (CID 166629928) is N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide is C=C(F)C(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
The InChIKey is LQTWDXOXTNRKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-17(25)22(30)29(20-8-9-21-19(14-20)16-27-28(21)2)24(10-12-32-13-11-24)23(31)26-15-18-6-4-3-5-7-18/h3-9,14,16H,1,10-13,15H2,2H3,(H,26,31).
What are the key properties of N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-fluoroprop-2-enoyl-(1-methylindazol-5-yl)amino]oxane-4-carboxamide is sourced from PubChem (CID 166629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).