2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

C93H90Cl4F5N15O10 — CID 165082741

About 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (PubChem CID 165082741) has the molecular formula C93H90Cl4F5N15O10 and a molecular weight of 1814.64 g/mol. Its IUPAC name is 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• PubChem CID: 165082741
• Molecular Formula: C93H90Cl4F5N15O10
• Molecular Weight: 1814.64 g/mol
• Exact Mass: 1811.57
• IUPAC Name: 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5cc(Cl)ccc5F)c(Cl)cc24)OCC3CN2CCC2)[C@@H](C)C1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN(C)C2COC2)[C@@H](C)C1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CCCCC2)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClF2N5O3.C31H30ClF2N5O4.C30H28Cl2FN5O3/c1-3-27(41)38-11-12-39(19(2)16-38)29-23-14-25(33)28(22-8-7-20(34)13-26(22)35)31-30(23)40(32(42)24(29)15-36)21(18-43-31)17-37-9-5-4-6-10-37;1-4-26(40)37-7-8-38(17(2)12-37)28-22-10-24(32)27(21-6-5-18(33)9-25(21)34)30-29(22)39(31(41)23(28)11-35)19(16-43-30)13-36(3)20-14-42-15-20;1-3-25(39)36-9-10-37(17(2)14-36)27-21-12-23(32)26(20-11-18(31)5-6-24(20)33)29-28(21)38(30(40)22(27)13-34)19(16-41-29)15-35-7-4-8-35/h3,7-8,13-14,19,21H,1,4-6,9-12,16-18H2,2H3;4-6,9-10,17,19-20H,1,7-8,12-16H2,2-3H3;3,5-6,11-12,17,19H,1,4,7-10,14-16H2,2H3/t19-,21?;2*17-,19?/m000/s1
• InChIKey: VJRATUHMWMYDAS-RJSRIHEPSA-N
• XLogP: 13.92
• TPSA: 254.66 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.64
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The IUPAC name of 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (CID 165082741) is 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

What is the SMILES notation for 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The canonical SMILES for 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5cc(Cl)ccc5F)c(Cl)cc24)OCC3CN2CCC2)[C@@H](C)C1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN(C)C2COC2)[C@@H](C)C1.C=CC(=O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN2CCCCC2)[C@@H](C)C1.

What is the InChIKey of 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The InChIKey is VJRATUHMWMYDAS-RJSRIHEPSA-N. The full InChI is InChI=1S/C32H32ClF2N5O3.C31H30ClF2N5O4.C30H28Cl2FN5O3/c1-3-27(41)38-11-12-39(19(2)16-38)29-23-14-25(33)28(22-8-7-20(34)13-26(22)35)31-30(23)40(32(42)24(29)15-36)21(18-43-31)17-37-9-5-4-6-10-37;1-4-26(40)37-7-8-38(17(2)12-37)28-22-10-24(32)27(21-6-5-18(33)9-25(21)34)30-29(22)39(31(41)23(28)11-35)19(16-43-30)13-36(3)20-14-42-15-20;1-3-25(39)36-9-10-37(17(2)14-36)27-21-12-23(32)26(20-11-18(31)5-6-24(20)33)29-28(21)38(30(40)22(27)13-34)19(16-41-29)15-35-7-4-8-35/h3,7-8,13-14,19,21H,1,4-6,9-12,16-18H2,2H3;4-6,9-10,17,19-20H,1,7-8,12-16H2,2-3H3;3,5-6,11-12,17,19H,1,4,7-10,14-16H2,2H3/t19-,21?;2*17-,19?/m000/s1.

What are the key properties of 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile has a molecular weight of 1814.64 g/mol, XLogP of 13.92, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-ylmethyl)-7-chloro-6-(5-chloro-2-fluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-2-[[methyl(oxetan-3-yl)amino]methyl]-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile;7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(piperidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is sourced from PubChem (CID 165082741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).