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

C30H27ClF5N5O3 — CID 156520421

About 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-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]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (PubChem CID 156520421) has the molecular formula C30H27ClF5N5O3 and a molecular weight of 636.02 g/mol. Its IUPAC name is 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• PubChem CID: 156520421
• Molecular Formula: C30H27ClF5N5O3
• Molecular Weight: 636.02 g/mol
• Exact Mass: 635.17
• IUPAC Name: 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-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(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN(C)CC(F)(F)F)[C@@H](C)C1
• InChI: InChI=1S/C30H27ClF5N5O3/c1-4-24(42)39-7-8-40(16(2)12-39)26-20-10-22(31)25(19-6-5-17(32)9-23(19)33)28-27(20)41(29(43)21(26)11-37)18(14-44-28)13-38(3)15-30(34,35)36/h4-6,9-10,16,18H,1,7-8,12-15H2,2-3H3/t16-,18?/m0/s1
• InChIKey: QBWVQLSFWHJSMD-ATNAJCNCSA-N
• XLogP: 5.12
• TPSA: 81.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.02
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (CID 156520421) is 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

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

The canonical SMILES for 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-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(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CN(C)CC(F)(F)F)[C@@H](C)C1.

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

The InChIKey is QBWVQLSFWHJSMD-ATNAJCNCSA-N. The full InChI is InChI=1S/C30H27ClF5N5O3/c1-4-24(42)39-7-8-40(16(2)12-39)26-20-10-22(31)25(19-6-5-17(32)9-23(19)33)28-27(20)41(29(43)21(26)11-37)18(14-44-28)13-38(3)15-30(34,35)36/h4-6,9-10,16,18H,1,7-8,12-15H2,2-3H3/t16-,18?/m0/s1.

What are the key properties of 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-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]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile has a molecular weight of 636.02 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is sourced from PubChem (CID 156520421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).