4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride

C18H25Cl2FN4O2 — CID 67569881

IUPAC4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride
SMILESCN1c2cccc(F)c2C(N)=NC12CCN(C(=O)OCCCCCl)CC2.Cl
InChIInChI=1S/C18H24ClFN4O2.ClH/c1-23-14-6-4-5-13(20)15(14)16(21)22-18(23)7-10-24(11-8-18)17(25)26-12-3-2-9-19;/h4-6H,2-3,7-12H2,1H3,(H2,21,22);1H
InChIKeyKKKWDVKSJWHJFX-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.35
Rot. Bonds4

About 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride

4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride (PubChem CID 67569881) has the molecular formula C18H25Cl2FN4O2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride
PubChem CID67569881
Molecular FormulaC18H25Cl2FN4O2
Molecular Weight419.33 g/mol
Exact Mass418.13
IUPAC Name4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride
SMILESCN1c2cccc(F)c2C(N)=NC12CCN(C(=O)OCCCCCl)CC2.Cl
InChIInChI=1S/C18H24ClFN4O2.ClH/c1-23-14-6-4-5-13(20)15(14)16(21)22-18(23)7-10-24(11-8-18)17(25)26-12-3-2-9-19;/h4-6H,2-3,7-12H2,1H3,(H2,21,22);1H
InChIKeyKKKWDVKSJWHJFX-UHFFFAOYSA-N
XLogP3.35
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride?
The IUPAC name of 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride (CID 67569881) is 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride.
What is the SMILES notation for 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride?
The canonical SMILES for 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride is CN1c2cccc(F)c2C(N)=NC12CCN(C(=O)OCCCCCl)CC2.Cl.
What is the InChIKey of 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride?
The InChIKey is KKKWDVKSJWHJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O2.ClH/c1-23-14-6-4-5-13(20)15(14)16(21)22-18(23)7-10-24(11-8-18)17(25)26-12-3-2-9-19;/h4-6H,2-3,7-12H2,1H3,(H2,21,22);1H.
What are the key properties of 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride?
4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride has a molecular weight of 419.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl 4'-amino-5'-fluoro-1'-methylspiro[piperidine-4,2'-quinazoline]-1-carboxylate;hydrochloride is sourced from PubChem (CID 67569881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).