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

C29H30ClFN6O3 — CID 177152308

About 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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-[[1-(methoxymethyl)cyclopropyl]methyl]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 177152308) has the molecular formula C29H30ClFN6O3 and a molecular weight of 565.05 g/mol. Its IUPAC name is 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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-[[1-(methoxymethyl)cyclopropyl]methyl]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: 177152308
• Molecular Formula: C29H30ClFN6O3
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.21
• IUPAC Name: 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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: COCC1(Cn2cc([C@H]3CN(c4cc5c(=O)n6c(nc5c(-c5ccc(Cl)cc5F)n4)CCC6)CCO3)cn2)CC1
• InChI: InChI=1S/C29H30ClFN6O3/c1-39-17-29(6-7-29)16-36-14-18(13-32-36)23-15-35(9-10-40-23)25-12-21-27(33-24-3-2-8-37(24)28(21)38)26(34-25)20-5-4-19(30)11-22(20)31/h4-5,11-14,23H,2-3,6-10,15-17H2,1H3/t23-/m1/s1
• InChIKey: LSAMTWREGOHZAD-HSZRJFAPSA-N
• XLogP: 4.40
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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-[[1-(methoxymethyl)cyclopropyl]methyl]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 177152308) is 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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-[[1-(methoxymethyl)cyclopropyl]methyl]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-[[1-(methoxymethyl)cyclopropyl]methyl]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 COCC1(Cn2cc([C@H]3CN(c4cc5c(=O)n6c(nc5c(-c5ccc(Cl)cc5F)n4)CCC6)CCO3)cn2)CC1.

What is the InChIKey of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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 LSAMTWREGOHZAD-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30ClFN6O3/c1-39-17-29(6-7-29)16-36-14-18(13-32-36)23-15-35(9-10-40-23)25-12-21-27(33-24-3-2-8-37(24)28(21)38)26(34-25)20-5-4-19(30)11-22(20)31/h4-5,11-14,23H,2-3,6-10,15-17H2,1H3/t23-/m1/s1.

What are the key properties of 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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-[[1-(methoxymethyl)cyclopropyl]methyl]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 565.05 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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 177152308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).