N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C23H26ClN3O3 — CID 24638633

IUPACN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCC(c1ccccc1Cl)N1CCCC1
InChIInChI=1S/C23H26ClN3O3/c24-18-8-2-1-7-17(18)20(26-12-5-6-13-26)15-25-22(28)16-27-19-9-3-4-10-21(19)30-14-11-23(27)29/h1-4,7-10,20H,5-6,11-16H2,(H,25,28)
InChIKeyGPHPLLFVGRTCFW-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.41
Rot. Bonds6

About N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 24638633) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID24638633
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCC(c1ccccc1Cl)N1CCCC1
InChIInChI=1S/C23H26ClN3O3/c24-18-8-2-1-7-17(18)20(26-12-5-6-13-26)15-25-22(28)16-27-19-9-3-4-10-21(19)30-14-11-23(27)29/h1-4,7-10,20H,5-6,11-16H2,(H,25,28)
InChIKeyGPHPLLFVGRTCFW-UHFFFAOYSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 25491350
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 39969704
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55609860
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetamide
CID 43044675
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 31139341
2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]acetohydrazide
CID 9272269
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 32777011
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-[4-(3-methylbutyl)piperazin-1-yl]acetamide
CID 55738308

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 24638633) is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)NCC(c1ccccc1Cl)N1CCCC1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is GPHPLLFVGRTCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c24-18-8-2-1-7-17(18)20(26-12-5-6-13-26)15-25-22(28)16-27-19-9-3-4-10-21(19)30-14-11-23(27)29/h1-4,7-10,20H,5-6,11-16H2,(H,25,28).
What are the key properties of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 427.93 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 24638633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).