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

C18H26N2O2 — CID 125421792

IUPAC(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
SMILESCC[C@@H]1[C@@H](C(=O)N[C@@H]2CCCOc3ccccc32)CCN1C
InChIInChI=1S/C18H26N2O2/c1-3-16-14(10-11-20(16)2)18(21)19-15-8-6-12-22-17-9-5-4-7-13(15)17/h4-5,7,9,14-16H,3,6,8,10-12H2,1-2H3,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeySUEPTKOBVXWPSJ-ARFHVFGLSA-N
MW302.42 g/mol
LogP2.75
Rot. Bonds3

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

(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide (PubChem CID 125421792) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
PubChem CID125421792
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
SMILESCC[C@@H]1[C@@H](C(=O)N[C@@H]2CCCOc3ccccc32)CCN1C
InChIInChI=1S/C18H26N2O2/c1-3-16-14(10-11-20(16)2)18(21)19-15-8-6-12-22-17-9-5-4-7-13(15)17/h4-5,7,9,14-16H,3,6,8,10-12H2,1-2H3,(H,19,21)/t14-,15+,16+/m0/s1
InChIKeySUEPTKOBVXWPSJ-ARFHVFGLSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
1-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-4-carboxamide
CID 126839799
(3S)-1-ethyl-5-oxo-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 95309657
N-(3,4-dihydro-2H-chromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 16559700
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 96516481
3,5-dimethyl-1-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazole-4-carboxamide
CID 126789325
1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913072
2-amino-N-(3,4-dihydro-2H-chromen-4-yl)cyclopentane-1-carboxamide
CID 64824525
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide (CID 125421792) is (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide is CC[C@@H]1[C@@H](C(=O)N[C@@H]2CCCOc3ccccc32)CCN1C.
What is the InChIKey of (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is SUEPTKOBVXWPSJ-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-16-14(10-11-20(16)2)18(21)19-15-8-6-12-22-17-9-5-4-7-13(15)17/h4-5,7,9,14-16H,3,6,8,10-12H2,1-2H3,(H,19,21)/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide?
(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 125421792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).