3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile

C33H30ClFN4O2 — CID 22345317

IUPAC3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile
SMILESCc1ccc(-c2nc(CCN)cn2C(c2oc3cc(Cl)ccc3c(=O)c2Cc2cccc(C#N)c2)C(C)C)cc1F
InChIInChI=1S/C33H30ClFN4O2/c1-19(2)30(39-18-25(11-12-36)38-33(39)23-8-7-20(3)28(35)15-23)32-27(14-21-5-4-6-22(13-21)17-37)31(40)26-10-9-24(34)16-29(26)41-32/h4-10,13,15-16,18-19,30H,11-12,14,36H2,1-3H3
InChIKeyVPTQQGISRSUAFE-UHFFFAOYSA-N
MW569.08 g/mol
LogP6.97
Rot. Bonds8

About 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile

3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile (PubChem CID 22345317) has the molecular formula C33H30ClFN4O2 and a molecular weight of 569.08 g/mol. Its IUPAC name is 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile
PubChem CID22345317
Molecular FormulaC33H30ClFN4O2
Molecular Weight569.08 g/mol
Exact Mass568.20
IUPAC Name3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile
SMILESCc1ccc(-c2nc(CCN)cn2C(c2oc3cc(Cl)ccc3c(=O)c2Cc2cccc(C#N)c2)C(C)C)cc1F
InChIInChI=1S/C33H30ClFN4O2/c1-19(2)30(39-18-25(11-12-36)38-33(39)23-8-7-20(3)28(35)15-23)32-27(14-21-5-4-6-22(13-21)17-37)31(40)26-10-9-24(34)16-29(26)41-32/h4-10,13,15-16,18-19,30H,11-12,14,36H2,1-3H3
InChIKeyVPTQQGISRSUAFE-UHFFFAOYSA-N
XLogP6.97
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.08
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile (CID 22345317) is 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile is Cc1ccc(-c2nc(CCN)cn2C(c2oc3cc(Cl)ccc3c(=O)c2Cc2cccc(C#N)c2)C(C)C)cc1F.
What is the InChIKey of 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile?
The InChIKey is VPTQQGISRSUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O2/c1-19(2)30(39-18-25(11-12-36)38-33(39)23-8-7-20(3)28(35)15-23)32-27(14-21-5-4-6-22(13-21)17-37)31(40)26-10-9-24(34)16-29(26)41-32/h4-10,13,15-16,18-19,30H,11-12,14,36H2,1-3H3.
What are the key properties of 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile?
3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile has a molecular weight of 569.08 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-4-oxochromen-3-yl]methyl]benzonitrile is sourced from PubChem (CID 22345317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).