3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C35H36ClF2N5O4 — CID 170961046

About 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961046) has the molecular formula C35H36ClF2N5O4 and a molecular weight of 664.15 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 170961046
• Molecular Formula: C35H36ClF2N5O4
• Molecular Weight: 664.15 g/mol
• Exact Mass: 663.24
• IUPAC Name: 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: COc1ccc(CN2CC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(CN5C(=O)C6C(C5=O)C6(C)C)cc34)OCC(F)(F)C2)cc1
• InChI: InChI=1S/C35H36ClF2N5O4/c1-20-9-23(36)11-27(26(20)12-25-16-41(17-35(37,38)18-47-25)13-21-5-7-24(46-4)8-6-21)31-28-10-22(15-43(28)40-19-39-31)14-42-32(44)29-30(33(42)45)34(29,2)3/h5-11,15,19,25,29-30H,12-14,16-18H2,1-4H3
• InChIKey: CLQKLMUMENZAMB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.15
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961046) is 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is COc1ccc(CN2CC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(CN5C(=O)C6C(C5=O)C6(C)C)cc34)OCC(F)(F)C2)cc1.

What is the InChIKey of 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is CLQKLMUMENZAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF2N5O4/c1-20-9-23(36)11-27(26(20)12-25-16-41(17-35(37,38)18-47-25)13-21-5-7-24(46-4)8-6-21)31-28-10-22(15-43(28)40-19-39-31)14-42-32(44)29-30(33(42)45)34(29,2)3/h5-11,15,19,25,29-30H,12-14,16-18H2,1-4H3.

What are the key properties of 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 664.15 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-2-[[6,6-difluoro-4-[(4-methoxyphenyl)methyl]-1,4-oxazepan-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).