tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate

C32H37ClFN5O5 — CID 170961184

IUPACtert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CN(C(=O)OC(C)(C)C)CC(CF)O1
InChIInChI=1S/C32H37ClFN5O5/c1-17-7-19(33)9-23(22(17)10-20-14-37(15-21(11-34)43-20)30(42)44-31(2,3)4)27-24-8-18(13-39(24)36-16-35-27)12-38-28(40)25-26(29(38)41)32(25,5)6/h7-9,13,16,20-21,25-26H,10-12,14-15H2,1-6H3
InChIKeyNAGSACXBIAKNOU-UHFFFAOYSA-N
MW626.13 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate

tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate (PubChem CID 170961184) has the molecular formula C32H37ClFN5O5 and a molecular weight of 626.13 g/mol. Its IUPAC name is tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate
PubChem CID170961184
Molecular FormulaC32H37ClFN5O5
Molecular Weight626.13 g/mol
Exact Mass625.25
IUPAC Nametert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CN(C(=O)OC(C)(C)C)CC(CF)O1
InChIInChI=1S/C32H37ClFN5O5/c1-17-7-19(33)9-23(22(17)10-20-14-37(15-21(11-34)43-20)30(42)44-31(2,3)4)27-24-8-18(13-39(24)36-16-35-27)12-38-28(40)25-26(29(38)41)32(25,5)6/h7-9,13,16,20-21,25-26H,10-12,14-15H2,1-6H3
InChIKeyNAGSACXBIAKNOU-UHFFFAOYSA-N
XLogP5.02
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.13
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate (CID 170961184) is tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1CC1CN(C(=O)OC(C)(C)C)CC(CF)O1.
What is the InChIKey of tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate?
The InChIKey is NAGSACXBIAKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN5O5/c1-17-7-19(33)9-23(22(17)10-20-14-37(15-21(11-34)43-20)30(42)44-31(2,3)4)27-24-8-18(13-39(24)36-16-35-27)12-38-28(40)25-26(29(38)41)32(25,5)6/h7-9,13,16,20-21,25-26H,10-12,14-15H2,1-6H3.
What are the key properties of tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate?
tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate has a molecular weight of 626.13 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenyl]methyl]-6-(fluoromethyl)morpholine-4-carboxylate is sourced from PubChem (CID 170961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).