[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone

C20H22N2O3 — CID 136534015

IUPAC[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
SMILESCOc1cccc(C2=CCN(C(=O)c3noc4c3CCCCC4)C2)c1
InChIInChI=1S/C20H22N2O3/c1-24-16-7-5-6-14(12-16)15-10-11-22(13-15)20(23)19-17-8-3-2-4-9-18(17)25-21-19/h5-7,10,12H,2-4,8-9,11,13H2,1H3
InChIKeyMJZVAKITMFCPLX-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.49
Rot. Bonds3

About [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone

[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone (PubChem CID 136534015) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
PubChem CID136534015
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
SMILESCOc1cccc(C2=CCN(C(=O)c3noc4c3CCCCC4)C2)c1
InChIInChI=1S/C20H22N2O3/c1-24-16-7-5-6-14(12-16)15-10-11-22(13-15)20(23)19-17-8-3-2-4-9-18(17)25-21-19/h5-7,10,12H,2-4,8-9,11,13H2,1H3
InChIKeyMJZVAKITMFCPLX-UHFFFAOYSA-N
XLogP3.49
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254355
(4-chloro-1-ethylpyrrol-2-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
CID 166254361
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 99876836
(2-methoxy-4-methylphenyl)-[3-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 56760489
(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
CID 127781318
[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanone
CID 167809726
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110147158
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
2-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
CID 71935444
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 166277084

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The IUPAC name of [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone (CID 136534015) is [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone is COc1cccc(C2=CCN(C(=O)c3noc4c3CCCCC4)C2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
The InChIKey is MJZVAKITMFCPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-16-7-5-6-14(12-16)15-10-11-22(13-15)20(23)19-17-8-3-2-4-9-18(17)25-21-19/h5-7,10,12H,2-4,8-9,11,13H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone?
[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone is sourced from PubChem (CID 136534015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).