(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C24H26FN3O2 — CID 110212472

IUPAC(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@@]2(CC3CCC2CC3C(=O)NCCc2ccc(F)cc2)Nc2ccccc21
InChIInChI=1S/C24H26FN3O2/c25-18-9-5-15(6-10-18)11-12-26-22(29)20-13-17-8-7-16(20)14-24(17)27-21-4-2-1-3-19(21)23(30)28-24/h1-6,9-10,16-17,20,27H,7-8,11-14H2,(H,26,29)(H,28,30)/t16?,17?,20?,24-/m1/s1
InChIKeySUQZWPIWSCNABN-HMZYQHBQSA-N
MW407.49 g/mol
LogP3.47
Rot. Bonds4

About (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 110212472) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID110212472
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@@]2(CC3CCC2CC3C(=O)NCCc2ccc(F)cc2)Nc2ccccc21
InChIInChI=1S/C24H26FN3O2/c25-18-9-5-15(6-10-18)11-12-26-22(29)20-13-17-8-7-16(20)14-24(17)27-21-4-2-1-3-19(21)23(30)28-24/h1-6,9-10,16-17,20,27H,7-8,11-14H2,(H,26,29)(H,28,30)/t16?,17?,20?,24-/m1/s1
InChIKeySUQZWPIWSCNABN-HMZYQHBQSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 110212472) is (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is O=C1N[C@@]2(CC3CCC2CC3C(=O)NCCc2ccc(F)cc2)Nc2ccccc21.
What is the InChIKey of (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is SUQZWPIWSCNABN-HMZYQHBQSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-18-9-5-15(6-10-18)11-12-26-22(29)20-13-17-8-7-16(20)14-24(17)27-21-4-2-1-3-19(21)23(30)28-24/h1-6,9-10,16-17,20,27H,7-8,11-14H2,(H,26,29)(H,28,30)/t16?,17?,20?,24-/m1/s1.
What are the key properties of (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 110212472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).