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

C17H23FN4O4S — CID 21192853

IUPAC3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)CCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIInChI=1S/C17H23FN4O4S/c1-27(24,25)11-3-10-26-16(23)22-8-6-17(7-9-22)20-13-5-2-4-12(18)14(13)15(19)21-17/h2,4-5,20H,3,6-11H2,1H3,(H2,19,21)
InChIKeyFKLNOZAFNUTMHN-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.32
Rot. Bonds4

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

3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate (PubChem CID 21192853) has the molecular formula C17H23FN4O4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
PubChem CID21192853
Molecular FormulaC17H23FN4O4S
Molecular Weight398.46 g/mol
Exact Mass398.14
IUPAC Name3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)CCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIInChI=1S/C17H23FN4O4S/c1-27(24,25)11-3-10-26-16(23)22-8-6-17(7-9-22)20-13-5-2-4-12(18)14(13)15(19)21-17/h2,4-5,20H,3,6-11H2,1H3,(H2,19,21)
InChIKeyFKLNOZAFNUTMHN-UHFFFAOYSA-N
XLogP1.32
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate (CID 21192853) is 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate is CS(=O)(=O)CCCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.
What is the InChIKey of 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The InChIKey is FKLNOZAFNUTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O4S/c1-27(24,25)11-3-10-26-16(23)22-8-6-17(7-9-22)20-13-5-2-4-12(18)14(13)15(19)21-17/h2,4-5,20H,3,6-11H2,1H3,(H2,19,21).
What are the key properties of 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 21192853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).