7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

C29H26ClF2N7O3 — CID 156520418

About 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (PubChem CID 156520418) has the molecular formula C29H26ClF2N7O3 and a molecular weight of 594.02 g/mol. Its IUPAC name is 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• PubChem CID: 156520418
• Molecular Formula: C29H26ClF2N7O3
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.18
• IUPAC Name: 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• SMILES: C=CC(O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3Cn2ccnn2)[C@@H](C)C1
• InChI: InChI=1S/C29H26ClF2N7O3/c1-3-24(40)36-8-9-38(16(2)13-36)26-20-11-22(30)25(19-5-4-17(31)10-23(19)32)28-27(20)39(29(41)21(26)12-33)18(15-42-28)14-37-7-6-34-35-37/h3-7,10-11,16,18,24,40H,1,8-9,13-15H2,2H3/t16-,18?,24?/m0/s1
• InChIKey: NMMDDVGSUDKXSK-KXQSVIISSA-N
• XLogP: 3.71
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.02
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The IUPAC name of 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (CID 156520418) is 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

What is the SMILES notation for 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The canonical SMILES for 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is C=CC(O)N1CCN(c2c(C#N)c(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3Cn2ccnn2)[C@@H](C)C1.

What is the InChIKey of 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The InChIKey is NMMDDVGSUDKXSK-KXQSVIISSA-N. The full InChI is InChI=1S/C29H26ClF2N7O3/c1-3-24(40)36-8-9-38(16(2)13-36)26-20-11-22(30)25(19-5-4-17(31)10-23(19)32)28-27(20)39(29(41)21(26)12-33)18(15-42-28)14-37-7-6-34-35-37/h3-7,10-11,16,18,24,40H,1,8-9,13-15H2,2H3/t16-,18?,24?/m0/s1.

What are the key properties of 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile has a molecular weight of 594.02 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-4-(1-hydroxyprop-2-enyl)-2-methylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is sourced from PubChem (CID 156520418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).