1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C29H32ClF2N5O3 — CID 156520435

About 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156520435) has the molecular formula C29H32ClF2N5O3 and a molecular weight of 572.06 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156520435
• Molecular Formula: C29H32ClF2N5O3
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C2=NC(O)N3c4c2cc(Cl)c(-c2ccc(F)cc2F)c4OC[C@H]3CN2CCC2)C[C@H]1C
• InChI: InChI=1S/C29H32ClF2N5O3/c1-4-24(38)35-12-17(3)36(13-16(35)2)28-21-11-22(30)25(20-7-6-18(31)10-23(20)32)27-26(21)37(29(39)33-28)19(15-40-27)14-34-8-5-9-34/h4,6-7,10-11,16-17,19,29,39H,1,5,8-9,12-15H2,2-3H3/t16-,17+,19-,29?/m1/s1
• InChIKey: YVEARUQYEDVZIR-CNQRDMJESA-N
• XLogP: 3.70
• TPSA: 71.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156520435) is 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NC(O)N3c4c2cc(Cl)c(-c2ccc(F)cc2F)c4OC[C@H]3CN2CCC2)C[C@H]1C.

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

The InChIKey is YVEARUQYEDVZIR-CNQRDMJESA-N. The full InChI is InChI=1S/C29H32ClF2N5O3/c1-4-24(38)35-12-17(3)36(13-16(35)2)28-21-11-22(30)25(20-7-6-18(31)10-23(20)32)27-26(21)37(29(39)33-28)19(15-40-27)14-34-8-5-9-34/h4,6-7,10-11,16-17,19,29,39H,1,5,8-9,12-15H2,2-3H3/t16-,17+,19-,29?/m1/s1.

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

1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.06 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[(12R)-12-(azetidin-1-ylmethyl)-7-chloro-8-(2,4-difluorophenyl)-2-hydroxy-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156520435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).