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

C31H36ClF2N5O3 — CID 163227000

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

12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane (PubChem CID 163227000) has the molecular formula C31H36ClF2N5O3 and a molecular weight of 600.11 g/mol. Its IUPAC name is 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane.

Molecular Properties

• Compound Name: 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane
• PubChem CID: 163227000
• Molecular Formula: C31H36ClF2N5O3
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.25
• IUPAC Name: 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCN2CCC2)C(C)C1.CC
• InChI: InChI=1S/C29H30ClF2N5O3.C2H6/c1-3-24(38)35-11-12-36(17(2)15-35)28-21-14-22(30)25(20-6-5-18(31)13-23(20)32)27-26(21)37(29(39)33-28)19(16-40-27)7-10-34-8-4-9-34;1-2/h3,5-6,13-14,17,19H,1,4,7-12,15-16H2,2H3;1-2H3
• InChIKey: DOCVDUYNMJZUJW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	5.27
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 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane?

The IUPAC name of 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane (CID 163227000) is 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane.

What is the SMILES notation for 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane?

The canonical SMILES for 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCN2CCC2)C(C)C1.CC.

What is the InChIKey of 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane?

The InChIKey is DOCVDUYNMJZUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O3.C2H6/c1-3-24(38)35-11-12-36(17(2)15-35)28-21-14-22(30)25(20-6-5-18(31)13-23(20)32)27-26(21)37(29(39)33-28)19(16-40-27)7-10-34-8-4-9-34;1-2/h3,5-6,13-14,17,19H,1,4,7-12,15-16H2,2H3;1-2H3.

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

12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane has a molecular weight of 600.11 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(azetidin-1-yl)ethyl]-7-chloro-8-(2,4-difluorophenyl)-4-(2-methyl-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;ethane is sourced from PubChem (CID 163227000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).