8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide

C70H70BF2N14O8S- — CID 159380400

IUPAC8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide
SMILESC=CC(=O)N1CCCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ncnc4[nH]3)cn2)C1.CB(O)N1CCCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ncnc4[nH]3)cn2)C1.[SH-]
InChIInChI=1S/C36H34FN7O4.C34H35BFN7O4.H2S/c1-2-32(46)42-10-4-5-24(18-42)44-17-23(16-40-44)29-15-26-34(38-20-39-35(26)41-29)25-6-3-7-30(27(25)19-45)43-11-12-48-31-14-22(21-8-9-21)13-28(37)33(31)36(43)47;1-35(46)41-9-3-4-23(17-41)43-16-22(15-39-43)28-14-25-32(37-19-38-33(25)40-28)24-5-2-6-29(26(24)18-44)42-10-11-47-30-13-21(20-7-8-20)12-27(36)31(30)34(42)45;/h2-3,6-7,13-17,20-21,24,45H,1,4-5,8-12,18-19H2,(H,38,39,41);2,5-6,12-16,19-20,23,44,46H,3-4,7-11,17-18H2,1H3,(H,37,38,40);1H2/p-1
InChIKeyLKVHBAFDHPDMNO-UHFFFAOYSA-M
MW1316.29 g/mol
LogP9.90
Rot. Bonds14

About 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide

8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide (PubChem CID 159380400) has the molecular formula C70H70BF2N14O8S- and a molecular weight of 1316.29 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide
PubChem CID159380400
Molecular FormulaC70H70BF2N14O8S-
Molecular Weight1316.29 g/mol
Exact Mass1315.53
IUPAC Name8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide
SMILESC=CC(=O)N1CCCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ncnc4[nH]3)cn2)C1.CB(O)N1CCCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ncnc4[nH]3)cn2)C1.[SH-]
InChIInChI=1S/C36H34FN7O4.C34H35BFN7O4.H2S/c1-2-32(46)42-10-4-5-24(18-42)44-17-23(16-40-44)29-15-26-34(38-20-39-35(26)41-29)25-6-3-7-30(27(25)19-45)43-11-12-48-31-14-22(21-8-9-21)13-28(37)33(31)36(43)47;1-35(46)41-9-3-4-23(17-41)43-16-22(15-39-43)28-14-25-32(37-19-38-33(25)40-28)24-5-2-6-29(26(24)18-44)42-10-11-47-30-13-21(20-7-8-20)12-27(36)31(30)34(42)45;/h2-3,6-7,13-17,20-21,24,45H,1,4-5,8-12,18-19H2,(H,38,39,41);2,5-6,12-16,19-20,23,44,46H,3-4,7-11,17-18H2,1H3,(H,37,38,40);1H2/p-1
InChIKeyLKVHBAFDHPDMNO-UHFFFAOYSA-M
XLogP9.90
TPSA262.10 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.29
LogP ≤ 59.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide?
The IUPAC name of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide (CID 159380400) is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide.
What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide?
The canonical SMILES for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide is C=CC(=O)N1CCCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ncnc4[nH]3)cn2)C1.CB(O)N1CCCC(n2cc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ncnc4[nH]3)cn2)C1.[SH-].
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide?
The InChIKey is LKVHBAFDHPDMNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H34FN7O4.C34H35BFN7O4.H2S/c1-2-32(46)42-10-4-5-24(18-42)44-17-23(16-40-44)29-15-26-34(38-20-39-35(26)41-29)25-6-3-7-30(27(25)19-45)43-11-12-48-31-14-22(21-8-9-21)13-28(37)33(31)36(43)47;1-35(46)41-9-3-4-23(17-41)43-16-22(15-39-43)28-14-25-32(37-19-38-33(25)40-28)24-5-2-6-29(26(24)18-44)42-10-11-47-30-13-21(20-7-8-20)12-27(36)31(30)34(42)45;/h2-3,6-7,13-17,20-21,24,45H,1,4-5,8-12,18-19H2,(H,38,39,41);2,5-6,12-16,19-20,23,44,46H,3-4,7-11,17-18H2,1H3,(H,37,38,40);1H2/p-1.
What are the key properties of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide?
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide has a molecular weight of 1316.29 g/mol, XLogP of 9.90, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[3-[4-[4-[3-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid;sulfanide is sourced from PubChem (CID 159380400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).