2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H32F2N6O3 — CID 156797530

About 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156797530) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156797530
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)OCC3CCN2CCC2)C[C@@H]1CC#N
• InChI: InChI=1S/C31H32F2N6O3/c1-3-26(40)38-14-13-37(17-21(38)7-9-34)30-24-15-19(2)27(23-6-5-20(32)16-25(23)33)29-28(24)39(31(41)35-30)22(18-42-29)8-12-36-10-4-11-36/h3,5-6,15-16,21-22H,1,4,7-8,10-14,17-18H2,2H3/t21-,22?/m0/s1
• InChIKey: BFWFHXDVQYKYEU-HMTLIYDFSA-N
• XLogP: 3.80
• TPSA: 94.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156797530) is 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)OCC3CCN2CCC2)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is BFWFHXDVQYKYEU-HMTLIYDFSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-3-26(40)38-14-13-37(17-21(38)7-9-34)30-24-15-19(2)27(23-6-5-20(32)16-25(23)33)29-28(24)39(31(41)35-30)22(18-42-29)8-12-36-10-4-11-36/h3,5-6,15-16,21-22H,1,4,7-8,10-14,17-18H2,2H3/t21-,22?/m0/s1.

What are the key properties of 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 574.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[12-[2-(azetidin-1-yl)ethyl]-8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156797530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).