[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid

C41H42BN7O6S — CID 123598290

IUPAC[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C41H42BN7O6S/c1-26-6-11-31(12-7-26)56(53,54)49-37(29-22-45-48(23-29)30-14-16-46(17-15-30)42(2)52)21-34-39(43-25-44-40(34)49)32-4-3-5-36(35(32)24-50)47-18-19-55-38-20-28(27-8-9-27)10-13-33(38)41(47)51/h3-7,10-13,20-23,25,27,30,50,52H,8-9,14-19,24H2,1-2H3
InChIKeySDOHERPVVCRDTB-UHFFFAOYSA-N
MW771.71 g/mol
LogP5.66
Rot. Bonds9

About [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid

[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 123598290) has the molecular formula C41H42BN7O6S and a molecular weight of 771.71 g/mol. Its IUPAC name is [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
PubChem CID123598290
Molecular FormulaC41H42BN7O6S
Molecular Weight771.71 g/mol
Exact Mass771.30
IUPAC Name[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C41H42BN7O6S/c1-26-6-11-31(12-7-26)56(53,54)49-37(29-22-45-48(23-29)30-14-16-46(17-15-30)42(2)52)21-34-39(43-25-44-40(34)49)32-4-3-5-36(35(32)24-50)47-18-19-55-38-20-28(27-8-9-27)10-13-33(38)41(47)51/h3-7,10-13,20-23,25,27,30,50,52H,8-9,14-19,24H2,1-2H3
InChIKeySDOHERPVVCRDTB-UHFFFAOYSA-N
XLogP5.66
TPSA155.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.71
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid with MolForge

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Related Compounds

4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 136501826
[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid
CID 123364098
4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 90054350
4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614899
1-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90054305
8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008286
4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 163785780
1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002761
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(1-propylpyrazol-4-yl)amino]pyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59138928
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 140616864
4-[3-[2-chloro-3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholin-3-one
CID 135331311
4-chloro-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614716

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid (CID 123598290) is [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ncnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1.
What is the InChIKey of [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is SDOHERPVVCRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42BN7O6S/c1-26-6-11-31(12-7-26)56(53,54)49-37(29-22-45-48(23-29)30-14-16-46(17-15-30)42(2)52)21-34-39(43-25-44-40(34)49)32-4-3-5-36(35(32)24-50)47-18-19-55-38-20-28(27-8-9-27)10-13-33(38)41(47)51/h3-7,10-13,20-23,25,27,30,50,52H,8-9,14-19,24H2,1-2H3.
What are the key properties of [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?
[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 771.71 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123598290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).