1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one

C19H23N3O2 — CID 134793861

IUPAC1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
SMILESCn1cccc1CN1CCC2(CC1)COc1ccccc1C(=O)N2
InChIInChI=1S/C19H23N3O2/c1-21-10-4-5-15(21)13-22-11-8-19(9-12-22)14-24-17-7-3-2-6-16(17)18(23)20-19/h2-7,10H,8-9,11-14H2,1H3,(H,20,23)
InChIKeyHJNSMILYNVWVKO-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.18
Rot. Bonds2

About 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one

1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one (PubChem CID 134793861) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
PubChem CID134793861
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
SMILESCn1cccc1CN1CCC2(CC1)COc1ccccc1C(=O)N2
InChIInChI=1S/C19H23N3O2/c1-21-10-4-5-15(21)13-22-11-8-19(9-12-22)14-24-17-7-3-2-6-16(17)18(23)20-19/h2-7,10H,8-9,11-14H2,1H3,(H,20,23)
InChIKeyHJNSMILYNVWVKO-UHFFFAOYSA-N
XLogP2.18
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one with MolForge

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Related Compounds

Piclozotan
CID 9801640
2-((2-ethylphenyl)methoxy)-N-(pyridin-3-yl)benzamide
CID 118911741
5-(4-Methylpiperazin-1-Yl)-2-Phenylmethoxy-~{n}-Pyridin-3-Yl-Benzamide
CID 51357515
2-methoxy-N-pyridin-4-ylbenzamide
CID 814758
2-methoxy-N-[3-oxo-3-(pyridin-3-ylamino)propyl]benzamide
CID 2470424
2-(4-propionylphenoxy)-N-(2-pyridin-2-ylethyl)acetamide
CID 2595155
N-[2-[(3-propoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2985341
Pyridine-2-carboxylic acid [2-(2-o-tolyloxy-acetylamino)-ethyl]-amide
CID 2989437
2-(4-methylphenoxy)-N-[2-(2-pyridylcarbonylamino)ethyl]acetamide
CID 2990967
N-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyl]pyridine-2-carboxamide
CID 2991309
2-(2-methylphenoxy)-N-[3-(2-pyridylcarbonylamino)propyl]acetamide
CID 2992308
N-[2-(2-o-Tolyloxy-acetylamino)-ethyl]-isonicotinamide
CID 2992519

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The IUPAC name of 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one (CID 134793861) is 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one.
What is the SMILES notation for 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The canonical SMILES for 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one is Cn1cccc1CN1CCC2(CC1)COc1ccccc1C(=O)N2.
What is the InChIKey of 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
The InChIKey is HJNSMILYNVWVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-10-4-5-15(21)13-22-11-8-19(9-12-22)14-24-17-7-3-2-6-16(17)18(23)20-19/h2-7,10H,8-9,11-14H2,1H3,(H,20,23).
What are the key properties of 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one?
1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one has a molecular weight of 325.41 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-methylpyrrol-2-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one is sourced from PubChem (CID 134793861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).