diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate

C25H23FN2O5 — CID 66640662

IUPACdiethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)[C@H](C(=O)OCC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C25H23FN2O5/c1-3-32-24(30)19-14-28(23(29)15-9-11-16(26)12-10-15)21(25(31)33-4-2)13-18-17-7-5-6-8-20(17)27-22(18)19/h5-12,14,21,27H,3-4,13H2,1-2H3/t21-/m0/s1
InChIKeyDDEMUUMFKHSZID-NRFANRHFSA-N
MW450.47 g/mol
LogP3.84
Rot. Bonds5

About diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate

diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate (PubChem CID 66640662) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
PubChem CID66640662
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Namediethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)[C@H](C(=O)OCC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C25H23FN2O5/c1-3-32-24(30)19-14-28(23(29)15-9-11-16(26)12-10-15)21(25(31)33-4-2)13-18-17-7-5-6-8-20(17)27-22(18)19/h5-12,14,21,27H,3-4,13H2,1-2H3/t21-/m0/s1
InChIKeyDDEMUUMFKHSZID-NRFANRHFSA-N
XLogP3.84
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate with MolForge

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Related Compounds

1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
CID 66641155
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 68994218
ethyl 3-(4-fluorobenzoyl)-10-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640930
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368
ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640395
(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 87670471
ethyl 3-(4-fluorobenzoyl)-8-iodo-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 142834449
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate?
The IUPAC name of diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate (CID 66640662) is diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate.
What is the SMILES notation for diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate?
The canonical SMILES for diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)[C@H](C(=O)OCC)Cc2c1[nH]c1ccccc21.
What is the InChIKey of diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate?
The InChIKey is DDEMUUMFKHSZID-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-3-32-24(30)19-14-28(23(29)15-9-11-16(26)12-10-15)21(25(31)33-4-2)13-18-17-7-5-6-8-20(17)27-22(18)19/h5-12,14,21,27H,3-4,13H2,1-2H3/t21-/m0/s1.
What are the key properties of diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate?
diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate is sourced from PubChem (CID 66640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).