tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid

C88H104BCl4F3N18O13 — CID 167560327

About tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid

tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid (PubChem CID 167560327) has the molecular formula C88H104BCl4F3N18O13 and a molecular weight of 1831.53 g/mol. Its IUPAC name is tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid
• PubChem CID: 167560327
• Molecular Formula: C88H104BCl4F3N18O13
• Molecular Weight: 1831.53 g/mol
• Exact Mass: 1828.68
• IUPAC Name: tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(C[C@@H]4CCCN4CC)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.CCN1CCC[C@H]1Cn1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.CCN1CCC[C@H]1Cn1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.OB(O)c1ccccc1F
• InChI: InChI=1S/C30H36ClFN6O4.C28H30ClFN6O3.C24H32Cl2N6O4.C6H6BFO2/c1-5-35-12-8-9-18(35)16-38-26-22-25(23(31)24(33-26)20-10-6-7-11-21(20)32)41-17-19-15-36(29(40)42-30(2,3)4)13-14-37(19)27(22)34-28(38)39;1-3-21(37)34-12-13-35-18(14-34)16-39-25-22-26(31-24(23(25)29)19-9-5-6-10-20(19)30)36(28(38)32-27(22)35)15-17-8-7-11-33(17)4-2;1-5-29-8-6-7-14(29)12-32-20-16-18(17(25)19(26)27-20)35-13-15-11-30(23(34)36-24(2,3)4)9-10-31(15)21(16)28-22(32)33;8-6-4-2-1-3-5(6)7(9)10/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3;3,5-6,9-10,17-18H,1,4,7-8,11-16H2,2H3;14-15H,5-13H2,1-4H3;1-4,9-10H/t18-,19+;17-,18+;14-,15+;/m000./s1
• InChIKey: DONHIVSDVWNWFS-CRILLTQJSA-N
• XLogP: 10.79
• TPSA: 310.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.53
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?

The IUPAC name of tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid (CID 167560327) is tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid.

What is the SMILES notation for tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?

The canonical SMILES for tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid is C=CC(=O)N1CCN2c3nc(=O)n(C[C@@H]4CCCN4CC)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.CCN1CCC[C@H]1Cn1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.CCN1CCC[C@H]1Cn1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.OB(O)c1ccccc1F.

What is the InChIKey of tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?

The InChIKey is DONHIVSDVWNWFS-CRILLTQJSA-N. The full InChI is InChI=1S/C30H36ClFN6O4.C28H30ClFN6O3.C24H32Cl2N6O4.C6H6BFO2/c1-5-35-12-8-9-18(35)16-38-26-22-25(23(31)24(33-26)20-10-6-7-11-21(20)32)41-17-19-15-36(29(40)42-30(2,3)4)13-14-37(19)27(22)34-28(38)39;1-3-21(37)34-12-13-35-18(14-34)16-39-25-22-26(31-24(23(25)29)19-9-5-6-10-20(19)30)36(28(38)32-27(22)35)15-17-8-7-11-33(17)4-2;1-5-29-8-6-7-14(29)12-32-20-16-18(17(25)19(26)27-20)35-13-15-11-30(23(34)36-24(2,3)4)9-10-31(15)21(16)28-22(32)33;8-6-4-2-1-3-5(6)7(9)10/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3;3,5-6,9-10,17-18H,1,4,7-8,11-16H2,2H3;14-15H,5-13H2,1-4H3;1-4,9-10H/t18-,19+;17-,18+;14-,15+;/m000./s1.

What are the key properties of tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?

tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid has a molecular weight of 1831.53 g/mol, XLogP of 10.79, 13 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid is sourced from PubChem (CID 167560327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).