4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H32BN3O6S — CID 150066926

IUPAC4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OCCN(C)C4=O)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C30H32BN3O6S/c1-19-7-10-22(11-8-19)41(36,37)34-18-25(20-9-12-23-26(15-20)38-14-13-33(6)28(23)35)24-16-21(17-32-27(24)34)31-39-29(2,3)30(4,5)40-31/h7-12,15-18H,13-14H2,1-6H3
InChIKeyDOLWTJDWRSHGCJ-UHFFFAOYSA-N
MW573.48 g/mol
LogP4.01
Rot. Bonds4

About 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 150066926) has the molecular formula C30H32BN3O6S and a molecular weight of 573.48 g/mol. Its IUPAC name is 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID150066926
Molecular FormulaC30H32BN3O6S
Molecular Weight573.48 g/mol
Exact Mass573.21
IUPAC Name4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OCCN(C)C4=O)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C30H32BN3O6S/c1-19-7-10-22(11-8-19)41(36,37)34-18-25(20-9-12-23-26(15-20)38-14-13-33(6)28(23)35)24-16-21(17-32-27(24)34)31-39-29(2,3)30(4,5)40-31/h7-12,15-18H,13-14H2,1-6H3
InChIKeyDOLWTJDWRSHGCJ-UHFFFAOYSA-N
XLogP4.01
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 54.01
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-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 150066926) is 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OCCN(C)C4=O)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.
What is the InChIKey of 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is DOLWTJDWRSHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BN3O6S/c1-19-7-10-22(11-8-19)41(36,37)34-18-25(20-9-12-23-26(15-20)38-14-13-33(6)28(23)35)24-16-21(17-32-27(24)34)31-39-29(2,3)30(4,5)40-31/h7-12,15-18H,13-14H2,1-6H3.
What are the key properties of 4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 573.48 g/mol, XLogP of 4.01, 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-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 150066926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).