tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate

C23H32FN5O5 — CID 174996169

IUPACtert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ncc(-n2nc(OCC3(F)CCN(C(=O)OC(C)(C)C)C3)c3c2NCOCC3)cc1C
InChIInChI=1S/C23H32FN5O5/c1-15-10-16(11-25-19(15)31-5)29-18-17(6-9-32-14-26-18)20(27-29)33-13-23(24)7-8-28(12-23)21(30)34-22(2,3)4/h10-11,26H,6-9,12-14H2,1-5H3
InChIKeyXNMGRIUVHOSADW-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 174996169) has the molecular formula C23H32FN5O5 and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID174996169
Molecular FormulaC23H32FN5O5
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Nametert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ncc(-n2nc(OCC3(F)CCN(C(=O)OC(C)(C)C)C3)c3c2NCOCC3)cc1C
InChIInChI=1S/C23H32FN5O5/c1-15-10-16(11-25-19(15)31-5)29-18-17(6-9-32-14-26-18)20(27-29)33-13-23(24)7-8-28(12-23)21(30)34-22(2,3)4/h10-11,26H,6-9,12-14H2,1-5H3
InChIKeyXNMGRIUVHOSADW-UHFFFAOYSA-N
XLogP3.25
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-fluoro-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydro-2H-oxepino[4,5-c]pyrazol-1-ium-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 165378252
tert-butyl 3-[(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
CID 90156072
1-(6-methoxy-5-methyl-3-pyridinyl)-3-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
CID 175219098
3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
CID 175218885
tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate
CID 135362502
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
tert-butyl 4-[[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176562621
tert-butyl 4-[[(3S)-3-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]pyrrolidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176562750
CID 163238113
CID 163238113
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 174996169) is tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate is COc1ncc(-n2nc(OCC3(F)CCN(C(=O)OC(C)(C)C)C3)c3c2NCOCC3)cc1C.
What is the InChIKey of tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is XNMGRIUVHOSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O5/c1-15-10-16(11-25-19(15)31-5)29-18-17(6-9-32-14-26-18)20(27-29)33-13-23(24)7-8-28(12-23)21(30)34-22(2,3)4/h10-11,26H,6-9,12-14H2,1-5H3.
What are the key properties of tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepin-3-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174996169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).