5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one

C26H24N4O3 — CID 46214716

IUPAC5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one
SMILESCN1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCC1=O
InChIInChI=1S/C26H24N4O3/c1-30-16-14-17(10-13-23(30)31)20-5-4-15-27-26(20)33-19-11-8-18(9-12-19)24(32)25-28-21-6-2-3-7-22(21)29-25/h2-9,11-12,15,17H,10,13-14,16H2,1H3,(H,28,29)
InChIKeyRJPPEFFGEGMKFF-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.71
Rot. Bonds5

About 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one

5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one (PubChem CID 46214716) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one.

Molecular Properties

Compound Name5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one
PubChem CID46214716
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one
SMILESCN1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCC1=O
InChIInChI=1S/C26H24N4O3/c1-30-16-14-17(10-13-23(30)31)20-5-4-15-27-26(20)33-19-11-8-18(9-12-19)24(32)25-28-21-6-2-3-7-22(21)29-25/h2-9,11-12,15,17H,10,13-14,16H2,1H3,(H,28,29)
InChIKeyRJPPEFFGEGMKFF-UHFFFAOYSA-N
XLogP4.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one?
The IUPAC name of 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one (CID 46214716) is 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one.
What is the SMILES notation for 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one?
The canonical SMILES for 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one is CN1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCC1=O.
What is the InChIKey of 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one?
The InChIKey is RJPPEFFGEGMKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-30-16-14-17(10-13-23(30)31)20-5-4-15-27-26(20)33-19-11-8-18(9-12-19)24(32)25-28-21-6-2-3-7-22(21)29-25/h2-9,11-12,15,17H,10,13-14,16H2,1H3,(H,28,29).
What are the key properties of 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one?
5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one has a molecular weight of 440.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylazepan-2-one is sourced from PubChem (CID 46214716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).