tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

C23H31FN6O4 — CID 141478844

IUPACtert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2nn(CC3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2ccc(F)cc21
InChIInChI=1S/C23H31FN6O4/c1-23(2,3)34-22(32)29-9-5-6-14(29)11-30-20(25)18(21(26)31)19(27-30)17-12-28(4)15-10-13(24)7-8-16(15)33-17/h7-8,10,14,17H,5-6,9,11-12,25H2,1-4H3,(H2,26,31)
InChIKeyZQSSPJSPCICKMH-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 141478844) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID141478844
Molecular FormulaC23H31FN6O4
Molecular Weight474.54 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2nn(CC3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2ccc(F)cc21
InChIInChI=1S/C23H31FN6O4/c1-23(2,3)34-22(32)29-9-5-6-14(29)11-30-20(25)18(21(26)31)19(27-30)17-12-28(4)15-10-13(24)7-8-16(15)33-17/h7-8,10,14,17H,5-6,9,11-12,25H2,1-4H3,(H2,26,31)
InChIKeyZQSSPJSPCICKMH-UHFFFAOYSA-N
XLogP2.67
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

6-(5,7-Dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25138844
5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669533
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669539
tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669541
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669545
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669561
1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118669594
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669606
tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669609
5-amino-3-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669611
5-amino-3-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669619
5-amino-3-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 141478844) is tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is CN1CC(c2nn(CC3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2ccc(F)cc21.
What is the InChIKey of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZQSSPJSPCICKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-23(2,3)34-22(32)29-9-5-6-14(29)11-30-20(25)18(21(26)31)19(27-30)17-12-28(4)15-10-13(24)7-8-16(15)33-17/h7-8,10,14,17H,5-6,9,11-12,25H2,1-4H3,(H2,26,31).
What are the key properties of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141478844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).