12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C29H31ClFN5O3 — CID 156520230

About 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520230) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520230
• Molecular Formula: C29H31ClFN5O3
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.21
• IUPAC Name: 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2nc(=O)n3c4c(c(-c5ccccc5F)c(Cl)cc24)OCC3CN2CCC2)[C@@H](C)C1
• InChI: InChI=1S/C29H31ClFN5O3/c1-4-24(37)34-13-17(2)35(18(3)14-34)28-21-12-22(30)25(20-8-5-6-9-23(20)31)27-26(21)36(29(38)32-28)19(16-39-27)15-33-10-7-11-33/h4-6,8-9,12,17-19H,1,7,10-11,13-16H2,2-3H3/t17-,18+,19?
• InChIKey: RLYCGMOKFXZLLK-DFNIBXOVSA-N
• XLogP: 4.11
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	4.11
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-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520230) is 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-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 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@@H](C)N(c2nc(=O)n3c4c(c(-c5ccccc5F)c(Cl)cc24)OCC3CN2CCC2)[C@@H](C)C1.

What is the InChIKey of 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is RLYCGMOKFXZLLK-DFNIBXOVSA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-4-24(37)34-13-17(2)35(18(3)14-34)28-21-12-22(30)25(20-8-5-6-9-23(20)31)27-26(21)36(29(38)32-28)19(16-39-27)15-33-10-7-11-33/h4-6,8-9,12,17-19H,1,7,10-11,13-16H2,2-3H3/t17-,18+,19?.

What are the key properties of 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 552.05 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(azetidin-1-ylmethyl)-7-chloro-4-[(2R,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).