tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate

C23H25FN2O3 — CID 67167688

IUPACtert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNC(=O)c3cc(-c4ccc(F)cc4)ccc3C2C1
InChIInChI=1S/C23H25FN2O3/c1-23(2,3)29-22(28)26-12-16-11-25-21(27)19-10-15(6-9-18(19)20(16)13-26)14-4-7-17(24)8-5-14/h4-10,16,20H,11-13H2,1-3H3,(H,25,27)
InChIKeyWLMRNUNPJCTBQM-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate

tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate (PubChem CID 67167688) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
PubChem CID67167688
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Nametert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNC(=O)c3cc(-c4ccc(F)cc4)ccc3C2C1
InChIInChI=1S/C23H25FN2O3/c1-23(2,3)29-22(28)26-12-16-11-25-21(27)19-10-15(6-9-18(19)20(16)13-26)14-4-7-17(24)8-5-14/h4-10,16,20H,11-13H2,1-3H3,(H,25,27)
InChIKeyWLMRNUNPJCTBQM-UHFFFAOYSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
tert-butyl (3aR,10bR)-8-[3-(2-hydroxyethyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 67167065
(3aR,10bR)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673835
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 154734196
tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 130003191
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528
tert-butyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxylate
CID 69459128
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate (CID 67167688) is tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CC2CNC(=O)c3cc(-c4ccc(F)cc4)ccc3C2C1.
What is the InChIKey of tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The InChIKey is WLMRNUNPJCTBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-23(2,3)29-22(28)26-12-16-11-25-21(27)19-10-15(6-9-18(19)20(16)13-26)14-4-7-17(24)8-5-14/h4-10,16,20H,11-13H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate is sourced from PubChem (CID 67167688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).