sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride

C99H94BCl2F6N12NaO14 — CID 161300154

About sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride

sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride (PubChem CID 161300154) has the molecular formula C99H94BCl2F6N12NaO14 and a molecular weight of 1894.61 g/mol. Its IUPAC name is sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride
• PubChem CID: 161300154
• Molecular Formula: C99H94BCl2F6N12NaO14
• Molecular Weight: 1894.61 g/mol
• Exact Mass: 1892.63
• IUPAC Name: sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride
• SMILES: CC(=O)OB(OC(C)=O)OC(C)=O.CC(N)c1cc(F)cc(F)c1.C[C@@H](c1cc(F)cc(F)c1)N(Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C(=O)C1CCOCC1.C[C@H](NCc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)c1cc(F)cc(F)c1.Cl.O=C(Cl)C1CCOCC1.O=Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21.[H-].[Na+]
• InChI: InChI=1S/C33H30F2N4O3.C27H22F2N4O.C19H13N3O2.C8H9F2N.C6H9BO6.C6H9ClO2.ClH.Na.H/c1-19(22-11-26(34)14-27(35)12-22)39(31(40)21-4-7-42-8-5-21)18-20-9-23-10-24-15-33(16-25(24)13-29(23)37-17-20)28-3-2-6-36-30(28)38-32(33)41;1-15(17-7-21(28)10-22(29)8-17)31-13-16-5-18-6-19-11-27(12-20(19)9-24(18)32-14-16)23-3-2-4-30-25(23)33-26(27)34;23-10-11-4-12-5-13-7-19(8-14(13)6-16(12)21-9-11)15-2-1-3-20-17(15)22-18(19)24;1-5(11)6-2-7(9)4-8(10)3-6;1-4(8)11-7(12-5(2)9)13-6(3)10;7-6(8)5-1-3-9-4-2-5;;;/h2-3,6,9-14,17,19,21H,4-5,7-8,15-16,18H2,1H3,(H,36,38,41);2-10,14-15,31H,11-13H2,1H3,(H,30,33,34);1-6,9-10H,7-8H2,(H,20,22,24);2-5H,11H2,1H3;1-3H3;5H,1-4H2;1H;;/q;;;;;;;+1;-1/t19-,33-;15-,27-;19-;;;;;;/m000....../s1
• InChIKey: MQTGZHZMLWQMPV-VQVPTWORSA-N
• XLogP: 12.95
• TPSA: 354.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.61
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

The IUPAC name of sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride (CID 161300154) is sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride.

What is the SMILES notation for sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

The canonical SMILES for sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride is CC(=O)OB(OC(C)=O)OC(C)=O.CC(N)c1cc(F)cc(F)c1.C[C@@H](c1cc(F)cc(F)c1)N(Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C(=O)C1CCOCC1.C[C@H](NCc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)c1cc(F)cc(F)c1.Cl.O=C(Cl)C1CCOCC1.O=Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21.[H-].[Na+].

What is the InChIKey of sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

The InChIKey is MQTGZHZMLWQMPV-VQVPTWORSA-N. The full InChI is InChI=1S/C33H30F2N4O3.C27H22F2N4O.C19H13N3O2.C8H9F2N.C6H9BO6.C6H9ClO2.ClH.Na.H/c1-19(22-11-26(34)14-27(35)12-22)39(31(40)21-4-7-42-8-5-21)18-20-9-23-10-24-15-33(16-25(24)13-29(23)37-17-20)28-3-2-6-36-30(28)38-32(33)41;1-15(17-7-21(28)10-22(29)8-17)31-13-16-5-18-6-19-11-27(12-20(19)9-24(18)32-14-16)23-3-2-4-30-25(23)33-26(27)34;23-10-11-4-12-5-13-7-19(8-14(13)6-16(12)21-9-11)15-2-1-3-20-17(15)22-18(19)24;1-5(11)6-2-7(9)4-8(10)3-6;1-4(8)11-7(12-5(2)9)13-6(3)10;7-6(8)5-1-3-9-4-2-5;;;/h2-3,6,9-14,17,19,21H,4-5,7-8,15-16,18H2,1H3,(H,36,38,41);2-10,14-15,31H,11-13H2,1H3,(H,30,33,34);1-6,9-10H,7-8H2,(H,20,22,24);2-5H,11H2,1H3;1-3H3;5H,1-4H2;1H;;/q;;;;;;;+1;-1/t19-,33-;15-,27-;19-;;;;;;/m000....../s1.

What are the key properties of sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride has a molecular weight of 1894.61 g/mol, XLogP of 12.95, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;diacetyloxyboranyl acetate;1-(3,5-difluorophenyl)ethanamine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;N-[(1S)-1-(3,5-difluorophenyl)ethyl]-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]oxane-4-carboxamide;hydride;oxane-4-carbonyl chloride;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride is sourced from PubChem (CID 161300154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).