lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide

C93H86F3LiN16O13 — CID 157401264

About lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide

lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide (PubChem CID 157401264) has the molecular formula C93H86F3LiN16O13 and a molecular weight of 1699.74 g/mol. Its IUPAC name is lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide
• PubChem CID: 157401264
• Molecular Formula: C93H86F3LiN16O13
• Molecular Weight: 1699.74 g/mol
• Exact Mass: 1698.67
• IUPAC Name: lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide
• SMILES: CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc3c2CC(c2cnn(C)c2)=N3)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Cn1cc(C2=Nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3C2)cn1.Cn1cc(C=O)cn1.[Li+].[OH-]
• InChI: InChI=1S/C32H28FN5O4.C30H26FN5O3.C26H25FN4O4.C5H6N2O.Li.H2O/c1-18(39)42-17-25-22(23-8-9-34-31-24(23)14-27(36-31)21-15-35-37(2)16-21)4-3-5-28(25)38-10-11-41-29-13-20(19-6-7-19)12-26(33)30(29)32(38)40;1-35-15-19(14-33-35)25-13-22-21(7-8-32-29(22)34-25)20-3-2-4-26(23(20)16-37)36-9-10-39-27-12-18(17-5-6-17)11-24(31)28(27)30(36)38;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-7-3-5(4-8)2-6-7;;/h3-5,8-9,12-13,15-16,19H,6-7,10-11,14,17H2,1-2H3;2-4,7-8,11-12,14-15,17,37H,5-6,9-10,13,16H2,1H3;2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);2-4H,1H3;;1H2/q;;;;+1;/p-1
• InChIKey: BNEPTHRYDPAAFQ-UHFFFAOYSA-M
• XLogP: 11.08
• TPSA: 377.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.74
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide?

The IUPAC name of lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide (CID 157401264) is lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide.

What is the SMILES notation for lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide?

The canonical SMILES for lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide is CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc3c2CC(c2cnn(C)c2)=N3)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Cn1cc(C2=Nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3C2)cn1.Cn1cc(C=O)cn1.[Li+].[OH-].

What is the InChIKey of lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide?

The InChIKey is BNEPTHRYDPAAFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28FN5O4.C30H26FN5O3.C26H25FN4O4.C5H6N2O.Li.H2O/c1-18(39)42-17-25-22(23-8-9-34-31-24(23)14-27(36-31)21-15-35-37(2)16-21)4-3-5-28(25)38-10-11-41-29-13-20(19-6-7-19)12-26(33)30(29)32(38)40;1-35-15-19(14-33-35)25-13-22-21(7-8-32-29(22)34-25)20-3-2-4-26(23(20)16-37)36-9-10-39-27-12-18(17-5-6-17)11-24(31)28(27)30(36)38;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-7-3-5(4-8)2-6-7;;/h3-5,8-9,12-13,15-16,19H,6-7,10-11,14,17H2,1-2H3;2-4,7-8,11-12,14-15,17,37H,5-6,9-10,13,16H2,1H3;2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);2-4H,1H3;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide?

lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide has a molecular weight of 1699.74 g/mol, XLogP of 11.08, 17 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-(2,3-diamino-4-pyridinyl)phenyl]methyl acetate;[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl acetate;1-methylpyrazole-4-carbaldehyde;hydroxide is sourced from PubChem (CID 157401264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).