N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide

C28H31FN4O3 — CID 66756771

IUPACN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide
SMILESCC(C)[C@H](c1oc2cc(F)ccc2c(=O)c1Cc1ccccc1)N(CCCN)C(=O)c1cn(C)cn1
InChIInChI=1S/C28H31FN4O3/c1-18(2)25(33(13-7-12-30)28(35)23-16-32(3)17-31-23)27-22(14-19-8-5-4-6-9-19)26(34)21-11-10-20(29)15-24(21)36-27/h4-6,8-11,15-18,25H,7,12-14,30H2,1-3H3/t25-/m1/s1
InChIKeyLUYJDBLUDYVBLI-RUZDIDTESA-N
MW490.58 g/mol
LogP4.44
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide (PubChem CID 66756771) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide
PubChem CID66756771
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide
SMILESCC(C)[C@H](c1oc2cc(F)ccc2c(=O)c1Cc1ccccc1)N(CCCN)C(=O)c1cn(C)cn1
InChIInChI=1S/C28H31FN4O3/c1-18(2)25(33(13-7-12-30)28(35)23-16-32(3)17-31-23)27-22(14-19-8-5-4-6-9-19)26(34)21-11-10-20(29)15-24(21)36-27/h4-6,8-11,15-18,25H,7,12-14,30H2,1-3H3/t25-/m1/s1
InChIKeyLUYJDBLUDYVBLI-RUZDIDTESA-N
XLogP4.44
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide (CID 66756771) is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide is CC(C)[C@H](c1oc2cc(F)ccc2c(=O)c1Cc1ccccc1)N(CCCN)C(=O)c1cn(C)cn1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide?
The InChIKey is LUYJDBLUDYVBLI-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-18(2)25(33(13-7-12-30)28(35)23-16-32(3)17-31-23)27-22(14-19-8-5-4-6-9-19)26(34)21-11-10-20(29)15-24(21)36-27/h4-6,8-11,15-18,25H,7,12-14,30H2,1-3H3/t25-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide?
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-fluoro-4-oxochromen-2-yl)-2-methylpropyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 66756771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).