2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile

C31H33ClF2N6O3 — CID 163227194

About 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile (PubChem CID 163227194) has the molecular formula C31H33ClF2N6O3 and a molecular weight of 611.09 g/mol. Its IUPAC name is 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile
• PubChem CID: 163227194
• Molecular Formula: C31H33ClF2N6O3
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.23
• IUPAC Name: 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(O)N1CC(C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCN2CCC2)C[C@@H]1CC#N
• InChI: InChI=1S/C31H33ClF2N6O3/c1-3-26(41)39-15-18(2)38(16-20(39)7-9-35)30-23-14-24(32)27(22-6-5-19(33)13-25(22)34)29-28(23)40(31(42)36-30)21(17-43-29)8-12-37-10-4-11-37/h3,5-6,13-14,18,20-21,26,41H,1,4,7-8,10-12,15-17H2,2H3/t18?,20-,21?,26?/m0/s1
• InChIKey: XUHALNIDWQNTAT-GNXFANIZSA-N
• XLogP: 4.32
• TPSA: 97.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile (CID 163227194) is 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile is C=CC(O)N1CC(C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCN2CCC2)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile?

The InChIKey is XUHALNIDWQNTAT-GNXFANIZSA-N. The full InChI is InChI=1S/C31H33ClF2N6O3/c1-3-26(41)39-15-18(2)38(16-20(39)7-9-35)30-23-14-24(32)27(22-6-5-19(33)13-25(22)34)29-28(23)40(31(42)36-30)21(17-43-29)8-12-37-10-4-11-37/h3,5-6,13-14,18,20-21,26,41H,1,4,7-8,10-12,15-17H2,2H3/t18?,20-,21?,26?/m0/s1.

What are the key properties of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile has a molecular weight of 611.09 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(1-hydroxyprop-2-enyl)-5-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163227194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).