[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid

C17H18F3N3O4 — CID 87839975

IUPAC[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC(=O)N(c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)C1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)15(25)22-5-3-10-1-2-13(7-11(10)4-6-22)23-9-12(8-14(23)24)21-16(26)27/h1-2,7,12,21H,3-6,8-9H2,(H,26,27)/t12-/m1/s1
InChIKeyREKHFKQGKXOAPD-GFCCVEGCSA-N
MW385.34 g/mol
LogP1.55
Rot. Bonds2

About [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid

[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 87839975) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID87839975
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC(=O)N(c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)C1
InChIInChI=1S/C17H18F3N3O4/c18-17(19,20)15(25)22-5-3-10-1-2-13(7-11(10)4-6-22)23-9-12(8-14(23)24)21-16(26)27/h1-2,7,12,21H,3-6,8-9H2,(H,26,27)/t12-/m1/s1
InChIKeyREKHFKQGKXOAPD-GFCCVEGCSA-N
XLogP1.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16808956
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydroindole-1-carboxamide
CID 7543396
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7543031
[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
CID 69109486
N-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 88988726
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
(4R)-1-(2,3-dihydro-1H-inden-5-yl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 31815896
N-[1-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46480294
tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168687211
(3R)-1-(2,3-dihydro-1H-inden-5-yl)-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 94149551
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydroindole-1-carboxamide
CID 16812475

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid (CID 87839975) is [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CC(=O)N(c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)C1.
What is the InChIKey of [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is REKHFKQGKXOAPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)15(25)22-5-3-10-1-2-13(7-11(10)4-6-22)23-9-12(8-14(23)24)21-16(26)27/h1-2,7,12,21H,3-6,8-9H2,(H,26,27)/t12-/m1/s1.
What are the key properties of [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid?
[(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 385.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87839975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).