4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane

C26H28N4OS — CID 170020646

IUPAC4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane
SMILESC=C1C=C(c2cn(S)c3ncc(N4CCCOCC4)cc23)C=CN1Cc1cccc(C)c1
InChIInChI=1S/C26H28N4OS/c1-19-5-3-6-21(13-19)17-29-9-7-22(14-20(29)2)25-18-30(32)26-24(25)15-23(16-27-26)28-8-4-11-31-12-10-28/h3,5-7,9,13-16,18,32H,2,4,8,10-12,17H2,1H3
InChIKeyHQBUMHZAIVQAMR-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.19
Rot. Bonds4

About 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane

4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane (PubChem CID 170020646) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane
PubChem CID170020646
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane
SMILESC=C1C=C(c2cn(S)c3ncc(N4CCCOCC4)cc23)C=CN1Cc1cccc(C)c1
InChIInChI=1S/C26H28N4OS/c1-19-5-3-6-21(13-19)17-29-9-7-22(14-20(29)2)25-18-30(32)26-24(25)15-23(16-27-26)28-8-4-11-31-12-10-28/h3,5-7,9,13-16,18,32H,2,4,8,10-12,17H2,1H3
InChIKeyHQBUMHZAIVQAMR-UHFFFAOYSA-N
XLogP5.19
TPSA33.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane?
The IUPAC name of 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane (CID 170020646) is 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane?
The canonical SMILES for 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane is C=C1C=C(c2cn(S)c3ncc(N4CCCOCC4)cc23)C=CN1Cc1cccc(C)c1.
What is the InChIKey of 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane?
The InChIKey is HQBUMHZAIVQAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-19-5-3-6-21(13-19)17-29-9-7-22(14-20(29)2)25-18-30(32)26-24(25)15-23(16-27-26)28-8-4-11-31-12-10-28/h3,5-7,9,13-16,18,32H,2,4,8,10-12,17H2,1H3.
What are the key properties of 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane?
4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane has a molecular weight of 444.60 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methylidene-1-[(3-methylphenyl)methyl]-4-pyridinyl]-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,4-oxazepane is sourced from PubChem (CID 170020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).