(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone

C21H19FN4O — CID 21192772

IUPAC(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone
SMILESC#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIInChI=1S/C21H19FN4O/c1-2-14-6-8-15(9-7-14)20(27)26-12-10-21(11-13-26)24-17-5-3-4-16(22)18(17)19(23)25-21/h1,3-9,24H,10-13H2,(H2,23,25)
InChIKeyHYADBWLWDQEHQC-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.57
Rot. Bonds1

About (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone

(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone (PubChem CID 21192772) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone.

Molecular Properties

Compound Name(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone
PubChem CID21192772
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone
SMILESC#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIInChI=1S/C21H19FN4O/c1-2-14-6-8-15(9-7-14)20(27)26-12-10-21(11-13-26)24-17-5-3-4-16(22)18(17)19(23)25-21/h1,3-9,24H,10-13H2,(H2,23,25)
InChIKeyHYADBWLWDQEHQC-UHFFFAOYSA-N
XLogP2.57
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone?
The IUPAC name of (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone (CID 21192772) is (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone.
What is the SMILES notation for (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone?
The canonical SMILES for (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone is C#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1.
What is the InChIKey of (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone?
The InChIKey is HYADBWLWDQEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-2-14-6-8-15(9-7-14)20(27)26-12-10-21(11-13-26)24-17-5-3-4-16(22)18(17)19(23)25-21/h1,3-9,24H,10-13H2,(H2,23,25).
What are the key properties of (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone?
(4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone has a molecular weight of 362.41 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-(4-ethynylphenyl)methanone is sourced from PubChem (CID 21192772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).