N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine

C17H19ClFN5O — CID 129056838

IUPACN-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
SMILESFc1cc2nc(NN3CC4(CC5CCC4CC5)ON3)ncc2cc1Cl
InChIInChI=1S/C17H19ClFN5O/c18-13-5-11-8-20-16(21-15(11)6-14(13)19)22-24-9-17(25-23-24)7-10-1-3-12(17)4-2-10/h5-6,8,10,12,23H,1-4,7,9H2,(H,20,21,22)
InChIKeyPHLXEAHRORGJIM-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.45
Rot. Bonds2

About N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine

N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine (PubChem CID 129056838) has the molecular formula C17H19ClFN5O and a molecular weight of 363.82 g/mol. Its IUPAC name is N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine.

Molecular Properties

Compound NameN-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
PubChem CID129056838
Molecular FormulaC17H19ClFN5O
Molecular Weight363.82 g/mol
Exact Mass363.13
IUPAC NameN-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
SMILESFc1cc2nc(NN3CC4(CC5CCC4CC5)ON3)ncc2cc1Cl
InChIInChI=1S/C17H19ClFN5O/c18-13-5-11-8-20-16(21-15(11)6-14(13)19)22-24-9-17(25-23-24)7-10-1-3-12(17)4-2-10/h5-6,8,10,12,23H,1-4,7,9H2,(H,20,21,22)
InChIKeyPHLXEAHRORGJIM-UHFFFAOYSA-N
XLogP3.45
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
The IUPAC name of N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine (CID 129056838) is N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine.
What is the SMILES notation for N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
The canonical SMILES for N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine is Fc1cc2nc(NN3CC4(CC5CCC4CC5)ON3)ncc2cc1Cl.
What is the InChIKey of N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
The InChIKey is PHLXEAHRORGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O/c18-13-5-11-8-20-16(21-15(11)6-14(13)19)22-24-9-17(25-23-24)7-10-1-3-12(17)4-2-10/h5-6,8,10,12,23H,1-4,7,9H2,(H,20,21,22).
What are the key properties of N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine has a molecular weight of 363.82 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-7-fluoroquinazolin-2-yl)spiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine is sourced from PubChem (CID 129056838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).