tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

C29H29FN4O4 — CID 58092216

IUPACtert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c([nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc13)C2
InChIInChI=1S/C29H29FN4O4/c1-29(2,3)38-28(36)34-20-7-9-25(34)27-22-8-6-19(12-23(22)32-24(27)13-20)33-11-10-21(14-26(33)35)37-16-18-5-4-17(30)15-31-18/h4-6,8,10-12,14-15,20,25,32H,7,9,13,16H2,1-3H3
InChIKeyMZPYMZSUWNMQOA-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate

tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (PubChem CID 58092216) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
PubChem CID58092216
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Nametert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c([nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc13)C2
InChIInChI=1S/C29H29FN4O4/c1-29(2,3)38-28(36)34-20-7-9-25(34)27-22-8-6-19(12-23(22)32-24(27)13-20)33-11-10-21(14-26(33)35)37-16-18-5-4-17(30)15-31-18/h4-6,8,10-12,14-15,20,25,32H,7,9,13,16H2,1-3H3
InChIKeyMZPYMZSUWNMQOA-UHFFFAOYSA-N
XLogP5.43
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The IUPAC name of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate (CID 58092216) is tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is CC(C)(C)OC(=O)N1C2CCC1c1c([nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc13)C2.
What is the InChIKey of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
The InChIKey is MZPYMZSUWNMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-29(2,3)38-28(36)34-20-7-9-25(34)27-22-8-6-19(12-23(22)32-24(27)13-20)33-11-10-21(14-26(33)35)37-16-18-5-4-17(30)15-31-18/h4-6,8,10-12,14-15,20,25,32H,7,9,13,16H2,1-3H3.
What are the key properties of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate?
tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate is sourced from PubChem (CID 58092216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).