tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

C28H29FN4O4 — CID 58093394

IUPACtert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc3c2CC1
InChIInChI=1S/C28H29FN4O4/c1-28(2,3)37-27(35)32-11-9-23-22-7-6-20(14-25(22)31-24(23)10-12-32)33-13-8-21(15-26(33)34)36-17-19-5-4-18(29)16-30-19/h4-8,13-16,31H,9-12,17H2,1-3H3
InChIKeyILXVRRKVVRKOSQ-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (PubChem CID 58093394) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
PubChem CID58093394
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Nametert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc3c2CC1
InChIInChI=1S/C28H29FN4O4/c1-28(2,3)37-27(35)32-11-9-23-22-7-6-20(14-25(22)31-24(23)10-12-32)33-13-8-21(15-26(33)34)36-17-19-5-4-18(29)16-30-19/h4-8,13-16,31H,9-12,17H2,1-3H3
InChIKeyILXVRRKVVRKOSQ-UHFFFAOYSA-N
XLogP4.77
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (CID 58093394) is tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc3c2CC1.
What is the InChIKey of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The InChIKey is ILXVRRKVVRKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-28(2,3)37-27(35)32-11-9-23-22-7-6-20(14-25(22)31-24(23)10-12-32)33-13-8-21(15-26(33)34)36-17-19-5-4-18(29)16-30-19/h4-8,13-16,31H,9-12,17H2,1-3H3.
What are the key properties of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 58093394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).