acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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

C30H31ClF2N6O3 — CID 163227196

About acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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

acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 163227196) has the molecular formula C30H31ClF2N6O3 and a molecular weight of 597.07 g/mol. Its IUPAC name is acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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: acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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: 163227196
• Molecular Formula: C30H31ClF2N6O3
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.21
• IUPAC Name: acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCN2CCC2)CC1.CC#N
• InChI: InChI=1S/C28H28ClF2N5O3.C2H3N/c1-2-23(37)34-10-12-35(13-11-34)27-20-15-21(29)24(19-5-4-17(30)14-22(19)31)26-25(20)36(28(38)32-27)18(16-39-26)6-9-33-7-3-8-33;1-2-3/h2,4-5,14-15,18H,1,3,6-13,16H2;1H3
• InChIKey: ICXZITAKCQEZOF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 94.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	4.39
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 acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 163227196) is acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCN2CCC2)CC1.CC#N.

What is the InChIKey of acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 ICXZITAKCQEZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3.C2H3N/c1-2-23(37)34-10-12-35(13-11-34)27-20-15-21(29)24(19-5-4-17(30)14-22(19)31)26-25(20)36(28(38)32-27)18(16-39-26)6-9-33-7-3-8-33;1-2-3/h2,4-5,14-15,18H,1,3,6-13,16H2;1H3.

What are the key properties of acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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?

acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 597.07 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(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 163227196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).