3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

C28H25FN4O3 — CID 123654378

IUPAC3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCOc1ccc(C[C@H]2Oc3ccc(-c4cccc(C#N)c4)c(C)c3[C@]3(N=C(N)NC3=O)C2C)cc1F
InChIInChI=1S/C28H25FN4O3/c1-15-20(19-6-4-5-18(11-19)14-30)8-10-23-25(15)28(26(34)32-27(31)33-28)16(2)24(36-23)13-17-7-9-22(35-3)21(29)12-17/h4-12,16,24H,13H2,1-3H3,(H3,31,32,33,34)/t16?,24-,28-/m1/s1
InChIKeyNIOQOBLBTNVZFT-CINWPIPYSA-N
MW484.53 g/mol
LogP3.96
Rot. Bonds4

About 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 123654378) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
PubChem CID123654378
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCOc1ccc(C[C@H]2Oc3ccc(-c4cccc(C#N)c4)c(C)c3[C@]3(N=C(N)NC3=O)C2C)cc1F
InChIInChI=1S/C28H25FN4O3/c1-15-20(19-6-4-5-18(11-19)14-30)8-10-23-25(15)28(26(34)32-27(31)33-28)16(2)24(36-23)13-17-7-9-22(35-3)21(29)12-17/h4-12,16,24H,13H2,1-3H3,(H3,31,32,33,34)/t16?,24-,28-/m1/s1
InChIKeyNIOQOBLBTNVZFT-CINWPIPYSA-N
XLogP3.96
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile with MolForge

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Related Compounds

3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 67175945
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile
CID 11531993
N-[(3-cyanophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86926437
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 145461152
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424175
5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3828786
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602

Frequently Asked Questions

What is the IUPAC name of 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The IUPAC name of 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 123654378) is 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.
What is the SMILES notation for 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The canonical SMILES for 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is COc1ccc(C[C@H]2Oc3ccc(-c4cccc(C#N)c4)c(C)c3[C@]3(N=C(N)NC3=O)C2C)cc1F.
What is the InChIKey of 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The InChIKey is NIOQOBLBTNVZFT-CINWPIPYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-15-20(19-6-4-5-18(11-19)14-30)8-10-23-25(15)28(26(34)32-27(31)33-28)16(2)24(36-23)13-17-7-9-22(35-3)21(29)12-17/h4-12,16,24H,13H2,1-3H3,(H3,31,32,33,34)/t16?,24-,28-/m1/s1.
What are the key properties of 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 484.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 123654378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).