13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C28H28ClFN6O4S — CID 177152057

About 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177152057) has the molecular formula C28H28ClFN6O4S and a molecular weight of 599.09 g/mol. Its IUPAC name is 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

• Compound Name: 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• PubChem CID: 177152057
• Molecular Formula: C28H28ClFN6O4S
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.16
• IUPAC Name: 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• SMILES: O=c1c2cc(N3CCO[C@@H](c4cnn(CCC5CS(=O)(=O)C5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2
• InChI: InChI=1S/C28H28ClFN6O4S/c29-19-3-4-20(22(30)10-19)26-27-21(28(37)36-6-1-2-24(36)32-27)11-25(33-26)34-8-9-40-23(14-34)18-12-31-35(13-18)7-5-17-15-41(38,39)16-17/h3-4,10-13,17,23H,1-2,5-9,14-16H2/t23-/m1/s1
• InChIKey: MXGNXULWMGABKC-HSZRJFAPSA-N
• XLogP: 3.41
• TPSA: 112.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177152057) is 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

What is the SMILES notation for 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The canonical SMILES for 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is O=c1c2cc(N3CCO[C@@H](c4cnn(CCC5CS(=O)(=O)C5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2.

What is the InChIKey of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The InChIKey is MXGNXULWMGABKC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28ClFN6O4S/c29-19-3-4-20(22(30)10-19)26-27-21(28(37)36-6-1-2-24(36)32-27)11-25(33-26)34-8-9-40-23(14-34)18-12-31-35(13-18)7-5-17-15-41(38,39)16-17/h3-4,10-13,17,23H,1-2,5-9,14-16H2/t23-/m1/s1.

What are the key properties of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 599.09 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177152057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).