tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate

C21H24FN3O4 — CID 129080716

IUPACtert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C3COCCO3)cc2NCc2cc(F)cnc21
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(26)25-17-5-4-13(18-12-27-6-7-28-18)9-16(17)23-10-14-8-15(22)11-24-19(14)25/h4-5,8-9,11,18,23H,6-7,10,12H2,1-3H3
InChIKeyYTOFDXKBAIWLER-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate

tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate (PubChem CID 129080716) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate
PubChem CID129080716
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C3COCCO3)cc2NCc2cc(F)cnc21
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(26)25-17-5-4-13(18-12-27-6-7-28-18)9-16(17)23-10-14-8-15(22)11-24-19(14)25/h4-5,8-9,11,18,23H,6-7,10,12H2,1-3H3
InChIKeyYTOFDXKBAIWLER-UHFFFAOYSA-N
XLogP4.31
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate?
The IUPAC name of tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate (CID 129080716) is tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate?
The canonical SMILES for tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate is CC(C)(C)OC(=O)N1c2ccc(C3COCCO3)cc2NCc2cc(F)cnc21.
What is the InChIKey of tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate?
The InChIKey is YTOFDXKBAIWLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-21(2,3)29-20(26)25-17-5-4-13(18-12-27-6-7-28-18)9-16(17)23-10-14-8-15(22)11-24-19(14)25/h4-5,8-9,11,18,23H,6-7,10,12H2,1-3H3.
What are the key properties of tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate?
tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate is sourced from PubChem (CID 129080716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).