diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

C31H24FN3O4 — CID 71493715

IUPACdiethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C31H24FN3O4/c1-3-38-29(36)25-26(19-13-15-20(32)16-14-19)31(17-33,18-34)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)35(28)27(25)30(37)39-4-2/h5-16,26,28H,3-4H2,1-2H3
InChIKeyISLGZRVJJZARIY-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.57
Rot. Bonds5

About diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate

diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (PubChem CID 71493715) has the molecular formula C31H24FN3O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
PubChem CID71493715
Molecular FormulaC31H24FN3O4
Molecular Weight521.55 g/mol
Exact Mass521.18
IUPAC Namediethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C31H24FN3O4/c1-3-38-29(36)25-26(19-13-15-20(32)16-14-19)31(17-33,18-34)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)35(28)27(25)30(37)39-4-2/h5-16,26,28H,3-4H2,1-2H3
InChIKeyISLGZRVJJZARIY-UHFFFAOYSA-N
XLogP5.57
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate with MolForge

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Related Compounds

4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
CID 134839912
dimethyl (2R,11bS)-1,1-dicyano-2-(4-fluorophenyl)-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
CID 101741443
4-O-ethyl 1-O,2-O-dimethyl (3R,4S,4aR)-4-cyano-3-(4-fluorophenyl)-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
CID 101843355
dimethyl (4aR)-4,4-dicyano-3-(4-fluorophenyl)-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
CID 101843357
dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
CID 24854236
Dimethyl 9,9-dicyano-8-(2,4-dichlorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71492203
Diethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493714
Dimethyl 8-(4-bromophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493716
Dimethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493717
Diethyl 8-(4-chlorophenyl)-9,9-dicyano-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493718
Dimethyl 9,9-dicyano-8-(3-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493868
Diethyl 9,9-dicyano-8-(4-nitrophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate
CID 71493869

Frequently Asked Questions

What is the IUPAC name of diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The IUPAC name of diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate (CID 71493715) is diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The canonical SMILES for diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2c3ccccc3-c3ccccc3C2C(C#N)(C#N)C1c1ccc(F)cc1.
What is the InChIKey of diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
The InChIKey is ISLGZRVJJZARIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O4/c1-3-38-29(36)25-26(19-13-15-20(32)16-14-19)31(17-33,18-34)28-23-11-6-5-9-21(23)22-10-7-8-12-24(22)35(28)27(25)30(37)39-4-2/h5-16,26,28H,3-4H2,1-2H3.
What are the key properties of diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate?
diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate has a molecular weight of 521.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9,9-dicyano-8-(4-fluorophenyl)-8,9a-dihydropyrido[1,2-f]phenanthridine-6,7-dicarboxylate is sourced from PubChem (CID 71493715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).