but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate

C17H19FN4O2 — CID 21192779

IUPACbut-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
SMILESC#CCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIInChI=1S/C17H19FN4O2/c1-2-3-11-24-16(23)22-9-7-17(8-10-22)20-13-6-4-5-12(18)14(13)15(19)21-17/h1,4-6,20H,3,7-11H2,(H2,19,21)
InChIKeyLFKNZHLSXFNSFY-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.91
Rot. Bonds2

About but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate

but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate (PubChem CID 21192779) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
PubChem CID21192779
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Namebut-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
SMILESC#CCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIInChI=1S/C17H19FN4O2/c1-2-3-11-24-16(23)22-9-7-17(8-10-22)20-13-6-4-5-12(18)14(13)15(19)21-17/h1,4-6,20H,3,7-11H2,(H2,19,21)
InChIKeyLFKNZHLSXFNSFY-UHFFFAOYSA-N
XLogP1.91
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate (CID 21192779) is but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate is C#CCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.
What is the InChIKey of but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The InChIKey is LFKNZHLSXFNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-2-3-11-24-16(23)22-9-7-17(8-10-22)20-13-6-4-5-12(18)14(13)15(19)21-17/h1,4-6,20H,3,7-11H2,(H2,19,21).
What are the key properties of but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 21192779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).