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

C28H38FN6O4+ — CID 165378252

IUPACtert-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
SMILESCOc1ncc(-[n+]2[nH]c(-c3cnn(CC4(F)CCN(C(=O)OC(C)(C)C)CC4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C28H37FN6O4/c1-19-14-21(16-30-25(19)37-5)35-23-7-13-38-12-6-22(23)24(32-35)20-15-31-34(17-20)18-28(29)8-10-33(11-9-28)26(36)39-27(2,3)4/h14-17H,6-13,18H2,1-5H3/p+1
InChIKeySXJRNRSENIRISL-UHFFFAOYSA-O
MW541.65 g/mol
LogP3.72
Rot. Bonds5

About 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

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 (PubChem CID 165378252) has the molecular formula C28H38FN6O4+ and a molecular weight of 541.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165378252
Molecular FormulaC28H38FN6O4+
Molecular Weight541.65 g/mol
Exact Mass541.29
IUPAC Nametert-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
SMILESCOc1ncc(-[n+]2[nH]c(-c3cnn(CC4(F)CCN(C(=O)OC(C)(C)C)CC4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C28H37FN6O4/c1-19-14-21(16-30-25(19)37-5)35-23-7-13-38-12-6-22(23)24(32-35)20-15-31-34(17-20)18-28(29)8-10-33(11-9-28)26(36)39-27(2,3)4/h14-17H,6-13,18H2,1-5H3/p+1
InChIKeySXJRNRSENIRISL-UHFFFAOYSA-O
XLogP3.72
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-[n+]2[nH]c(-c3cnn(CC4(F)CCN(C(=O)OC(C)(C)C)CC4)c3)c3c2CCOCC3)cc1C.
What is the InChIKey of 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?
The InChIKey is SXJRNRSENIRISL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H37FN6O4/c1-19-14-21(16-30-25(19)37-5)35-23-7-13-38-12-6-22(23)24(32-35)20-15-31-34(17-20)18-28(29)8-10-33(11-9-28)26(36)39-27(2,3)4/h14-17H,6-13,18H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 541.65 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165378252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).