7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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

C25H23ClF2N4O3 — CID 163227077

About 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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

7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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 (PubChem CID 163227077) has the molecular formula C25H23ClF2N4O3 and a molecular weight of 500.93 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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.

Molecular Properties

• Compound Name: 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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
• PubChem CID: 163227077
• Molecular Formula: C25H23ClF2N4O3
• Molecular Weight: 500.93 g/mol
• Exact Mass: 500.14
• IUPAC Name: 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3C)[C@@H](C)C1
• InChI: InChI=1S/C25H23ClF2N4O3/c1-4-20(33)30-7-8-31(13(2)11-30)24-17-10-18(26)21(16-6-5-15(27)9-19(16)28)23-22(17)32(25(34)29-24)14(3)12-35-23/h4-6,9-10,13-14H,1,7-8,11-12H2,2-3H3/t13-,14?/m0/s1
• InChIKey: XTQAHAYLZSMLTH-LSLKUGRBSA-N
• XLogP: 4.17
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.93
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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?

The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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 (CID 163227077) is 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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.

What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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?

The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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 is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3C)[C@@H](C)C1.

What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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?

The InChIKey is XTQAHAYLZSMLTH-LSLKUGRBSA-N. The full InChI is InChI=1S/C25H23ClF2N4O3/c1-4-20(33)30-7-8-31(13(2)11-30)24-17-10-18(26)21(16-6-5-15(27)9-19(16)28)23-22(17)32(25(34)29-24)14(3)12-35-23/h4-6,9-10,13-14H,1,7-8,11-12H2,2-3H3/t13-,14?/m0/s1.

What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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?

7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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 has a molecular weight of 500.93 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(2,4-difluorophenyl)-12-methyl-4-[(2S)-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 is sourced from PubChem (CID 163227077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).