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

C28H25FN4O3 — CID 53247026

IUPAC3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCOc1ccc(C[C@]2(C)CC3(N=C(N)N(C)C3=O)c3cc(-c4cccc(C#N)c4)ccc3O2)cc1F
InChIInChI=1S/C28H25FN4O3/c1-27(14-17-7-9-24(35-3)22(29)12-17)16-28(25(34)33(2)26(31)32-28)21-13-20(8-10-23(21)36-27)19-6-4-5-18(11-19)15-30/h4-13H,14,16H2,1-3H3,(H2,31,32)/t27-,28?/m1/s1
InChIKeyGBZCRVMPKWGERN-QXPUDEPPSA-N
MW484.53 g/mol
LogP4.14
Rot. Bonds4

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

3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 53247026) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID53247026
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCOc1ccc(C[C@]2(C)CC3(N=C(N)N(C)C3=O)c3cc(-c4cccc(C#N)c4)ccc3O2)cc1F
InChIInChI=1S/C28H25FN4O3/c1-27(14-17-7-9-24(35-3)22(29)12-17)16-28(25(34)33(2)26(31)32-28)21-13-20(8-10-23(21)36-27)19-6-4-5-18(11-19)15-30/h4-13H,14,16H2,1-3H3,(H2,31,32)/t27-,28?/m1/s1
InChIKeyGBZCRVMPKWGERN-QXPUDEPPSA-N
XLogP4.14
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile (CID 53247026) is 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile is COc1ccc(C[C@]2(C)CC3(N=C(N)N(C)C3=O)c3cc(-c4cccc(C#N)c4)ccc3O2)cc1F.
What is the InChIKey of 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is GBZCRVMPKWGERN-QXPUDEPPSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-27(14-17-7-9-24(35-3)22(29)12-17)16-28(25(34)33(2)26(31)32-28)21-13-20(8-10-23(21)36-27)19-6-4-5-18(11-19)15-30/h4-13H,14,16H2,1-3H3,(H2,31,32)/t27-,28?/m1/s1.
What are the key properties of 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 484.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 53247026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).