tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28FN3O2 — CID 156888432

IUPACtert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CC2(CC4)CC2)C1
InChIInChI=1S/C25H28FN3O2/c1-24(2,3)31-23(30)29-10-4-5-15(14-29)20-18(26)11-16(13-27)22-21(20)17-12-25(8-9-25)7-6-19(17)28-22/h5,11,28H,4,6-10,12,14H2,1-3H3
InChIKeyGRFBBIIKAHTROB-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.47
Rot. Bonds1

About tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156888432) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156888432
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Nametert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CC2(CC4)CC2)C1
InChIInChI=1S/C25H28FN3O2/c1-24(2,3)31-23(30)29-10-4-5-15(14-29)20-18(26)11-16(13-27)22-21(20)17-12-25(8-9-25)7-6-19(17)28-22/h5,11,28H,4,6-10,12,14H2,1-3H3
InChIKeyGRFBBIIKAHTROB-UHFFFAOYSA-N
XLogP5.47
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156888432) is tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-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)CC2(CC4)CC2)C1.
What is the InChIKey of tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GRFBBIIKAHTROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-24(2,3)31-23(30)29-10-4-5-15(14-29)20-18(26)11-16(13-27)22-21(20)17-12-25(8-9-25)7-6-19(17)28-22/h5,11,28H,4,6-10,12,14H2,1-3H3.
What are the key properties of tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 421.52 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-(1-cyano-3-fluorospiro[5,7,8,9-tetrahydrocarbazole-6,1'-cyclopropane]-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156888432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).