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

C23H24FN3O2 — CID 125006886

IUPAC(1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCc2cccc(F)c2)Nc2ccccc21
InChIInChI=1S/C23H24FN3O2/c24-17-5-3-4-14(10-17)13-25-21(28)19-11-16-9-8-15(19)12-23(16)26-20-7-2-1-6-18(20)22(29)27-23/h1-7,10,15-16,19,26H,8-9,11-13H2,(H,25,28)(H,27,29)/t15-,16+,19-,23-/m1/s1
InChIKeyUJLJDAKAKIKFDG-QIEVIBBNSA-N
MW393.46 g/mol
LogP3.43
Rot. Bonds3

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

(1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 125006886) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID125006886
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name(1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCc2cccc(F)c2)Nc2ccccc21
InChIInChI=1S/C23H24FN3O2/c24-17-5-3-4-14(10-17)13-25-21(28)19-11-16-9-8-15(19)12-23(16)26-20-7-2-1-6-18(20)22(29)27-23/h1-7,10,15-16,19,26H,8-9,11-13H2,(H,25,28)(H,27,29)/t15-,16+,19-,23-/m1/s1
InChIKeyUJLJDAKAKIKFDG-QIEVIBBNSA-N
XLogP3.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212463
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212472
(1'S,2S,2'S,4'R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbohydrazide
CID 98115303
(1'R,2R,2'R,4'S)-N-[(2,5-dimethoxyphenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058181
ethyl 2-[[(1'R,2R,2'R,4'S)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]amino]acetate
CID 98058039
(2R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212435
(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793936
(1'R,2R,2'R,4'S)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058211
(1'R,2S,4'S,5'S)-5'-(4-ethylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124947416
(1'S,2R,4'R,5'S)-5'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98058073
(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069390
ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 125006886) is (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is O=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCc2cccc(F)c2)Nc2ccccc21.
What is the InChIKey of (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is UJLJDAKAKIKFDG-QIEVIBBNSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-17-5-3-4-14(10-17)13-25-21(28)19-11-16-9-8-15(19)12-23(16)26-20-7-2-1-6-18(20)22(29)27-23/h1-7,10,15-16,19,26H,8-9,11-13H2,(H,25,28)(H,27,29)/t15-,16+,19-,23-/m1/s1.
What are the key properties of (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'R,4'S)-N-[(3-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 125006886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).