2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile

C27H28N4O3 — CID 11091715

IUPAC2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H28N4O3/c1-4-27(12-5-6-13-30(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(32)23-17-29-18-31(23)3/h7-11,14-15,17-18H,4-6,12-13H2,1-3H3
InChIKeyURHZTVLIGQRUFI-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.61
Rot. Bonds6

About 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile

2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile (PubChem CID 11091715) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile
PubChem CID11091715
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H28N4O3/c1-4-27(12-5-6-13-30(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(32)23-17-29-18-31(23)3/h7-11,14-15,17-18H,4-6,12-13H2,1-3H3
InChIKeyURHZTVLIGQRUFI-UHFFFAOYSA-N
XLogP4.61
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile?
The IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile (CID 11091715) is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile.
What is the SMILES notation for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile?
The canonical SMILES for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile is CCC1(c2cccc(Oc3cc(C(=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.
What is the InChIKey of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile?
The InChIKey is URHZTVLIGQRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-27(12-5-6-13-30(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(32)23-17-29-18-31(23)3/h7-11,14-15,17-18H,4-6,12-13H2,1-3H3.
What are the key properties of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile?
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-(3-methylimidazole-4-carbonyl)benzonitrile is sourced from PubChem (CID 11091715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).