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

C24H26FN3O2 — CID 124911044

IUPAC(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)NCc1ccccc1F)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H26FN3O2/c1-23-11-10-16(12-18(23)22(30)26-13-15-6-2-4-8-19(15)25)24(14-23)27-20-9-5-3-7-17(20)21(29)28-24/h2-9,16,18,27H,10-14H2,1H3,(H,26,30)(H,28,29)/t16-,18-,23-,24-/m0/s1
InChIKeyHCFOBPUEBGWFEG-KVOAMPFWSA-N
MW407.49 g/mol
LogP3.82
Rot. Bonds3

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

(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 124911044) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID124911044
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)NCc1ccccc1F)[C@]1(C2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H26FN3O2/c1-23-11-10-16(12-18(23)22(30)26-13-15-6-2-4-8-19(15)25)24(14-23)27-20-9-5-3-7-17(20)21(29)28-24/h2-9,16,18,27H,10-14H2,1H3,(H,26,30)(H,28,29)/t16-,18-,23-,24-/m0/s1
InChIKeyHCFOBPUEBGWFEG-KVOAMPFWSA-N
XLogP3.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Related Compounds

(1'R,2S,2'S,4'R)-N-(2-hydroxyethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793858
(1'R,2S,2'R,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793453
(1'R,2S,2'S,4'S)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057959
(1'R,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793875
(1'S,2S,2'S,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057960
(1'S,2S,2'R,4'R)-N-[3-(dimethylamino)propyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124944917
(2R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212463
(1'R,2S,2'S,4'S)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057938
(1'R,2S,2'S,4'R)-N-[2-(4-methoxyphenyl)ethyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793861
ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 124976946
1'-methyl-2'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212214
(1'R,2S,2'S,4'R)-1'-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95803336

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 124911044) is (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is C[C@@]12CC[C@@H](C[C@H]1C(=O)NCc1ccccc1F)[C@]1(C2)NC(=O)c2ccccc2N1.
What is the InChIKey of (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is HCFOBPUEBGWFEG-KVOAMPFWSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-23-11-10-16(12-18(23)22(30)26-13-15-6-2-4-8-19(15)25)24(14-23)27-20-9-5-3-7-17(20)21(29)28-24/h2-9,16,18,27H,10-14H2,1H3,(H,26,30)(H,28,29)/t16-,18-,23-,24-/m0/s1.
What are the key properties of (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-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 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'R,4'S)-N-[(2-fluorophenyl)methyl]-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 124911044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).