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

C22H25FN4O3 — CID 21192780

IUPAC3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
SMILESNC1=NC2(CCN(C(=O)OCCCOc3ccccc3)CC2)Nc2cccc(F)c21
InChIInChI=1S/C22H25FN4O3/c23-17-8-4-9-18-19(17)20(24)26-22(25-18)10-12-27(13-11-22)21(28)30-15-5-14-29-16-6-2-1-3-7-16/h1-4,6-9,25H,5,10-15H2,(H2,24,26)
InChIKeyASRPSFSSAFCIJP-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.35
Rot. Bonds5

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

3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate (PubChem CID 21192780) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
PubChem CID21192780
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
SMILESNC1=NC2(CCN(C(=O)OCCCOc3ccccc3)CC2)Nc2cccc(F)c21
InChIInChI=1S/C22H25FN4O3/c23-17-8-4-9-18-19(17)20(24)26-22(25-18)10-12-27(13-11-22)21(28)30-15-5-14-29-16-6-2-1-3-7-16/h1-4,6-9,25H,5,10-15H2,(H2,24,26)
InChIKeyASRPSFSSAFCIJP-UHFFFAOYSA-N
XLogP3.35
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate (CID 21192780) is 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate is NC1=NC2(CCN(C(=O)OCCCOc3ccccc3)CC2)Nc2cccc(F)c21.
What is the InChIKey of 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
The InChIKey is ASRPSFSSAFCIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-17-8-4-9-18-19(17)20(24)26-22(25-18)10-12-27(13-11-22)21(28)30-15-5-14-29-16-6-2-1-3-7-16/h1-4,6-9,25H,5,10-15H2,(H2,24,26).
What are the key properties of 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate?
3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 21192780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).