4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H34BN3O6S — CID 155777225

IUPAC4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2cc(-c3cn(S(=O)(=O)C4(C)C=C(B5OC(C)(C)C(C)(C)O5)C=CC4)c4ncccc34)ccc2C1=O
InChIInChI=1S/C30H34BN3O6S/c1-28(2)29(3,4)40-31(39-28)21-9-7-13-30(5,18-21)41(36,37)34-19-24(22-10-8-14-32-26(22)34)20-11-12-23-25(17-20)38-16-15-33(6)27(23)35/h7-12,14,17-19H,13,15-16H2,1-6H3
InChIKeyNQKAQCDRQBMDJV-UHFFFAOYSA-N
MW575.50 g/mol
LogP4.62
Rot. Bonds4

About 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155777225) has the molecular formula C30H34BN3O6S and a molecular weight of 575.50 g/mol. Its IUPAC name is 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID155777225
Molecular FormulaC30H34BN3O6S
Molecular Weight575.50 g/mol
Exact Mass575.23
IUPAC Name4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2cc(-c3cn(S(=O)(=O)C4(C)C=C(B5OC(C)(C)C(C)(C)O5)C=CC4)c4ncccc34)ccc2C1=O
InChIInChI=1S/C30H34BN3O6S/c1-28(2)29(3,4)40-31(39-28)21-9-7-13-30(5,18-21)41(36,37)34-19-24(22-10-8-14-32-26(22)34)20-11-12-23-25(17-20)38-16-15-33(6)27(23)35/h7-12,14,17-19H,13,15-16H2,1-6H3
InChIKeyNQKAQCDRQBMDJV-UHFFFAOYSA-N
XLogP4.62
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155777225) is 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCOc2cc(-c3cn(S(=O)(=O)C4(C)C=C(B5OC(C)(C)C(C)(C)O5)C=CC4)c4ncccc34)ccc2C1=O.
What is the InChIKey of 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is NQKAQCDRQBMDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BN3O6S/c1-28(2)29(3,4)40-31(39-28)21-9-7-13-30(5,18-21)41(36,37)34-19-24(22-10-8-14-32-26(22)34)20-11-12-23-25(17-20)38-16-15-33(6)27(23)35/h7-12,14,17-19H,13,15-16H2,1-6H3.
What are the key properties of 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 575.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[1-[1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155777225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).