N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

C23H22N2O3 — CID 95718742

IUPACN-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(CCc2ccccc2)C1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C23H22N2O3/c26-22-15-20(16-25(22)12-10-17-6-2-1-3-7-17)24-23(27)19-11-13-28-21-9-5-4-8-18(21)14-19/h1-9,11,13-14,20H,10,12,15-16H2,(H,24,27)/t20-/m1/s1
InChIKeyFGBZREVLSQECLI-HXUWFJFHSA-N
MW374.44 g/mol
LogP2.94
Rot. Bonds5

About N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide

N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide (PubChem CID 95718742) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
PubChem CID95718742
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC NameN-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(CCc2ccccc2)C1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C23H22N2O3/c26-22-15-20(16-25(22)12-10-17-6-2-1-3-7-17)24-23(27)19-11-13-28-21-9-5-4-8-18(21)14-19/h1-9,11,13-14,20H,10,12,15-16H2,(H,24,27)/t20-/m1/s1
InChIKeyFGBZREVLSQECLI-HXUWFJFHSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-1-benzoxepine-4-carboxamide
CID 95715552
2,5-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 45193623
N-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95714998
5-ethyl-N-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
CID 25281084
N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 95723174
N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 42509730
N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
CID 45195311
3-methoxy-N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 25395480
N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-propylpyrazole-3-carboxamide
CID 56898533
N-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-propylpyrazole-3-carboxamide
CID 95723506
N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]but-2-ynamide
CID 45221745
(3R)-N-cyclopropyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51373179

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide (CID 95718742) is N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide is O=C(N[C@@H]1CC(=O)N(CCc2ccccc2)C1)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is FGBZREVLSQECLI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-22-15-20(16-25(22)12-10-17-6-2-1-3-7-17)24-23(27)19-11-13-28-21-9-5-4-8-18(21)14-19/h1-9,11,13-14,20H,10,12,15-16H2,(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide?
N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 95718742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).