(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride

C21H23BrClFN4O3 — CID 67569897

IUPAC(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESCOc1ccc(Br)cc1COC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl
InChIInChI=1S/C21H22BrFN4O3.ClH/c1-29-17-6-5-14(22)11-13(17)12-30-20(28)27-9-7-21(8-10-27)25-16-4-2-3-15(23)18(16)19(24)26-21;/h2-6,11,25H,7-10,12H2,1H3,(H2,24,26);1H
InChIKeyKZSVLGZQVQBKPG-UHFFFAOYSA-N
MW513.80 g/mol
LogP4.28
Rot. Bonds3

About (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride

(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride (PubChem CID 67569897) has the molecular formula C21H23BrClFN4O3 and a molecular weight of 513.80 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
PubChem CID67569897
Molecular FormulaC21H23BrClFN4O3
Molecular Weight513.80 g/mol
Exact Mass512.06
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride
SMILESCOc1ccc(Br)cc1COC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl
InChIInChI=1S/C21H22BrFN4O3.ClH/c1-29-17-6-5-14(22)11-13(17)12-30-20(28)27-9-7-21(8-10-27)25-16-4-2-3-15(23)18(16)19(24)26-21;/h2-6,11,25H,7-10,12H2,1H3,(H2,24,26);1H
InChIKeyKZSVLGZQVQBKPG-UHFFFAOYSA-N
XLogP4.28
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.80
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride (CID 67569897) is (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride is COc1ccc(Br)cc1COC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2.Cl.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
The InChIKey is KZSVLGZQVQBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O3.ClH/c1-29-17-6-5-14(22)11-13(17)12-30-20(28)27-9-7-21(8-10-27)25-16-4-2-3-15(23)18(16)19(24)26-21;/h2-6,11,25H,7-10,12H2,1H3,(H2,24,26);1H.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride?
(5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride has a molecular weight of 513.80 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 4-amino-5-fluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate;hydrochloride is sourced from PubChem (CID 67569897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).