N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide

C22H23N3O4 — CID 166286523

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)N2CCC3(C2)OCc2ccccc23)COc2ccccc21
InChIInChI=1S/C22H23N3O4/c1-24-18-8-4-5-9-19(18)28-13-17(20(24)26)23-21(27)25-11-10-22(14-25)16-7-3-2-6-15(16)12-29-22/h2-9,17H,10-14H2,1H3,(H,23,27)/t17-,22?/m0/s1
InChIKeyVWHPPSIWJQGCBZ-LBOXEOMUSA-N
MW393.44 g/mol
LogP2.25
Rot. Bonds1

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide (PubChem CID 166286523) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
PubChem CID166286523
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)N2CCC3(C2)OCc2ccccc23)COc2ccccc21
InChIInChI=1S/C22H23N3O4/c1-24-18-8-4-5-9-19(18)28-13-17(20(24)26)23-21(27)25-11-10-22(14-25)16-7-3-2-6-15(16)12-29-22/h2-9,17H,10-14H2,1H3,(H,23,27)/t17-,22?/m0/s1
InChIKeyVWHPPSIWJQGCBZ-LBOXEOMUSA-N
XLogP2.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-1'-carboxamide
CID 166398560
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-6-carboxamide
CID 140764912
2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide
CID 167938631
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 69477895
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
N-(5-propan-2-yl-1,2-oxazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 127901233
N-(4-propan-2-yloxyphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 126792771
[1-(4-cyclopropylphenyl)cyclopropyl]-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
CID 68860403
(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 124617607
(1-pyridin-2-ylcyclopropyl)-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
CID 141133211
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide (CID 166286523) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide is CN1C(=O)[C@@H](NC(=O)N2CCC3(C2)OCc2ccccc23)COc2ccccc21.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is VWHPPSIWJQGCBZ-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-24-18-8-4-5-9-19(18)28-13-17(20(24)26)23-21(27)25-11-10-22(14-25)16-7-3-2-6-15(16)12-29-22/h2-9,17H,10-14H2,1H3,(H,23,27)/t17-,22?/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 166286523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).