3-[[4-[5-chloro-2-[(6,6-difluoro-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

C27H28ClF2N5O3 — CID 170961423

IUPAC3-[[4-[5-chloro-2-[(6,6-difluoro-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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CNCC(F)(F)CO1
InChIInChI=1S/C27H28ClF2N5O3/c1-14-4-16(28)6-19(18(14)7-17-8-31-11-27(29,30)12-38-17)23-20-5-15(10-35(20)33-13-32-23)9-34-24(36)21-22(25(34)37)26(21,2)3/h4-6,10,13,17,21-22,31H,7-9,11-12H2,1-3H3
InChIKeyTVAFFKSQOSBGSB-UHFFFAOYSA-N
MW544.00 g/mol
LogP3.67
Rot. Bonds5

About 3-[[4-[5-chloro-2-[(6,6-difluoro-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-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 170961423) has the molecular formula C27H28ClF2N5O3 and a molecular weight of 544.00 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(6,6-difluoro-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 Name3-[[4-[5-chloro-2-[(6,6-difluoro-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 CID170961423
Molecular FormulaC27H28ClF2N5O3
Molecular Weight544.00 g/mol
Exact Mass543.18
IUPAC Name3-[[4-[5-chloro-2-[(6,6-difluoro-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
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CNCC(F)(F)CO1
InChIInChI=1S/C27H28ClF2N5O3/c1-14-4-16(28)6-19(18(14)7-17-8-31-11-27(29,30)12-38-17)23-20-5-15(10-35(20)33-13-32-23)9-34-24(36)21-22(25(34)37)26(21,2)3/h4-6,10,13,17,21-22,31H,7-9,11-12H2,1-3H3
InChIKeyTVAFFKSQOSBGSB-UHFFFAOYSA-N
XLogP3.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-2-[(6,6-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(6,6-difluoro-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-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 170961423) is 3-[[4-[5-chloro-2-[(6,6-difluoro-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-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-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 Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CNCC(F)(F)CO1.
What is the InChIKey of 3-[[4-[5-chloro-2-[(6,6-difluoro-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 TVAFFKSQOSBGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3/c1-14-4-16(28)6-19(18(14)7-17-8-31-11-27(29,30)12-38-17)23-20-5-15(10-35(20)33-13-32-23)9-34-24(36)21-22(25(34)37)26(21,2)3/h4-6,10,13,17,21-22,31H,7-9,11-12H2,1-3H3.
What are the key properties of 3-[[4-[5-chloro-2-[(6,6-difluoro-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-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 544.00 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(6,6-difluoro-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 170961423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).