tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28FN3O2 — CID 156888320

IUPACtert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCCCC4)C1
InChIInChI=1S/C24H28FN3O2/c1-24(2,3)30-23(29)28-11-7-8-15(14-28)20-18(25)12-16(13-26)22-21(20)17-9-5-4-6-10-19(17)27-22/h8,12,27H,4-7,9-11,14H2,1-3H3
InChIKeyZAHJJXYKSBOVTG-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.47
Rot. Bonds1

About tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156888320) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156888320
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Nametert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCCCC4)C1
InChIInChI=1S/C24H28FN3O2/c1-24(2,3)30-23(29)28-11-7-8-15(14-28)20-18(25)12-16(13-26)22-21(20)17-9-5-4-6-10-19(17)27-22/h8,12,27H,4-7,9-11,14H2,1-3H3
InChIKeyZAHJJXYKSBOVTG-UHFFFAOYSA-N
XLogP5.47
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156888320) is tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCCCC4)C1.
What is the InChIKey of tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZAHJJXYKSBOVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-24(2,3)30-23(29)28-11-7-8-15(14-28)20-18(25)12-16(13-26)22-21(20)17-9-5-4-6-10-19(17)27-22/h8,12,27H,4-7,9-11,14H2,1-3H3.
What are the key properties of tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-cyano-2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156888320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).