(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide

C17H22N2O3 — CID 95309657

IUPAC(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
SMILESCCN1C[C@@H](C(=O)N[C@H]2CCCOc3ccccc32)CC1=O
InChIInChI=1S/C17H22N2O3/c1-2-19-11-12(10-16(19)20)17(21)18-14-7-5-9-22-15-8-4-3-6-13(14)15/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyBYPMOSWTQSOBQF-JSGCOSHPSA-N
MW302.37 g/mol
LogP1.88
Rot. Bonds3

About (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide

(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide (PubChem CID 95309657) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
PubChem CID95309657
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
SMILESCCN1C[C@@H](C(=O)N[C@H]2CCCOc3ccccc32)CC1=O
InChIInChI=1S/C17H22N2O3/c1-2-19-11-12(10-16(19)20)17(21)18-14-7-5-9-22-15-8-4-3-6-13(14)15/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyBYPMOSWTQSOBQF-JSGCOSHPSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94660912
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
(3S)-1-cyclopentyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 51546866
1-tert-butyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 108757191
6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 71880749
1-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-4-carboxamide
CID 126839799
N-(3,4-dihydro-2H-chromen-4-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18193053
N-(3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108733838
(3S)-1-(2-chlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 41105707
1-(4-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 55825930
(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 125421792
(3S)-1-ethyl-N-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-5-oxopyrrolidine-3-carboxamide
CID 94660919

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide (CID 95309657) is (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide is CCN1C[C@@H](C(=O)N[C@H]2CCCOc3ccccc32)CC1=O.
What is the InChIKey of (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is BYPMOSWTQSOBQF-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-19-11-12(10-16(19)20)17(21)18-14-7-5-9-22-15-8-4-3-6-13(14)15/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3,(H,18,21)/t12-,14-/m0/s1.
What are the key properties of (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95309657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).