cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C22H30BN5O3 — CID 164573050

IUPACcyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC1(C)OB(c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnn3c2)OC1(C)C
InChIInChI=1S/C22H30BN5O3/c1-21(2)22(3,4)31-23(30-21)15-9-18-19(24-13-25-27(18)10-15)26-11-16-7-8-17(12-26)28(16)20(29)14-5-6-14/h9-10,13-14,16-17H,5-8,11-12H2,1-4H3
InChIKeyKTKFCFDZYUERRN-UHFFFAOYSA-N
MW423.33 g/mol
LogP1.62
Rot. Bonds3

About cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164573050) has the molecular formula C22H30BN5O3 and a molecular weight of 423.33 g/mol. Its IUPAC name is cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164573050
Molecular FormulaC22H30BN5O3
Molecular Weight423.33 g/mol
Exact Mass423.24
IUPAC Namecyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC1(C)OB(c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnn3c2)OC1(C)C
InChIInChI=1S/C22H30BN5O3/c1-21(2)22(3,4)31-23(30-21)15-9-18-19(24-13-25-27(18)10-15)26-11-16-7-8-17(12-26)28(16)20(29)14-5-6-14/h9-10,13-14,16-17H,5-8,11-12H2,1-4H3
InChIKeyKTKFCFDZYUERRN-UHFFFAOYSA-N
XLogP1.62
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 164876128
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
CID 158230796
4-[8-(3-methylcyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 174261492
3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 166122625
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 67050635
(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 99775691
8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
CID 168945337
CID 164585973
CID 164585973
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
CID 129319352
N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 71628916
N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
CID 174065660

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164573050) is cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is CC1(C)OB(c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnn3c2)OC1(C)C.
What is the InChIKey of cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KTKFCFDZYUERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN5O3/c1-21(2)22(3,4)31-23(30-21)15-9-18-19(24-13-25-27(18)10-15)26-11-16-7-8-17(12-26)28(16)20(29)14-5-6-14/h9-10,13-14,16-17H,5-8,11-12H2,1-4H3.
What are the key properties of cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 423.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164573050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).