8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C91H89Cl5F5N21O10 — CID 165024388

About 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 165024388) has the molecular formula C91H89Cl5F5N21O10 and a molecular weight of 1909.10 g/mol. Its IUPAC name is 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 165024388
• Molecular Formula: C91H89Cl5F5N21O10
• Molecular Weight: 1909.10 g/mol
• Exact Mass: 1905.55
• IUPAC Name: 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5c(F)ccnc5N)c(Cl)cc24)OCC3CN2CCCC2=O)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)ccc5F)c(Cl)cc24)OCC3CN2CCC(F)(F)C2)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)ccc5F)c(Cl)cc24)OCC3CN2CCC2)CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C32H34Cl2FN7O3.C30H27Cl2F3N6O3.C29H28ClFN8O4/c1-36-16-21-18-40(12-13-41(21)27(43)6-4-9-38(2)3)31-24-15-25(34)28(23-14-20(33)7-8-26(23)35)30-29(24)42(32(44)37-31)22(19-45-30)17-39-10-5-11-39;1-3-24(42)40-9-8-39(14-18(40)12-36-2)28-21-11-22(32)25(20-10-17(31)4-5-23(20)33)27-26(21)41(29(43)37-28)19(15-44-27)13-38-7-6-30(34,35)16-38;1-3-21(40)38-10-9-37(13-16(38)12-33-2)28-18-11-19(30)23(24-20(31)6-7-34-27(24)32)26-25(18)39(29(42)35-28)17(15-43-26)14-36-8-4-5-22(36)41/h4,6-8,14-15,21-22H,5,9-13,16-19H2,2-3H3;3-5,10-11,18-19H,1,6-9,12-16H2;3,6-7,11,16-17H,1,4-5,8-10,12-15H2,(H2,32,34)/b6-4+;;/t21-,22?;18-,19?;16-,17?/m000/s1
• InChIKey: LQNOKAFUXKZBIR-ROWAKZNASA-N
• XLogP: 11.62
• TPSA: 285.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.10
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 165024388) is 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is [C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5c(F)ccnc5N)c(Cl)cc24)OCC3CN2CCCC2=O)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)ccc5F)c(Cl)cc24)OCC3CN2CCC(F)(F)C2)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)ccc5F)c(Cl)cc24)OCC3CN2CCC2)CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is LQNOKAFUXKZBIR-ROWAKZNASA-N. The full InChI is InChI=1S/C32H34Cl2FN7O3.C30H27Cl2F3N6O3.C29H28ClFN8O4/c1-36-16-21-18-40(12-13-41(21)27(43)6-4-9-38(2)3)31-24-15-25(34)28(23-14-20(33)7-8-26(23)35)30-29(24)42(32(44)37-31)22(19-45-30)17-39-10-5-11-39;1-3-24(42)40-9-8-39(14-18(40)12-36-2)28-21-11-22(32)25(20-10-17(31)4-5-23(20)33)27-26(21)41(29(43)37-28)19(15-44-27)13-38-7-6-30(34,35)16-38;1-3-21(40)38-10-9-37(13-16(38)12-33-2)28-18-11-19(30)23(24-20(31)6-7-34-27(24)32)26-25(18)39(29(42)35-28)17(15-43-26)14-36-8-4-5-22(36)41/h4,6-8,14-15,21-22H,5,9-13,16-19H2,2-3H3;3-5,10-11,18-19H,1,6-9,12-16H2;3,6-7,11,16-17H,1,4-5,8-10,12-15H2,(H2,32,34)/b6-4+;;/t21-,22?;18-,19?;16-,17?/m000/s1.

What are the key properties of 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 1909.10 g/mol, XLogP of 11.62, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-amino-4-fluoro-3-pyridinyl)-7-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-12-[(2-oxopyrrolidin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;12-(azetidin-1-ylmethyl)-7-chloro-8-(5-chloro-2-fluorophenyl)-4-[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-3-(isocyanomethyl)piperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;7-chloro-8-(5-chloro-2-fluorophenyl)-12-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 165024388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).