5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide

C21H27N3O4 — CID 3853401

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc3c(c2)OCCCO3)n1CCN1CCOCC1
InChIInChI=1S/C21H27N3O4/c1-15-17(21(22)25)14-18(24(15)6-5-23-7-11-26-12-8-23)16-3-4-19-20(13-16)28-10-2-9-27-19/h3-4,13-14H,2,5-12H2,1H3,(H2,22,25)
InChIKeyNXFMKWDDUFQNQC-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.06
Rot. Bonds5

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide (PubChem CID 3853401) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
PubChem CID3853401
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2ccc3c(c2)OCCCO3)n1CCN1CCOCC1
InChIInChI=1S/C21H27N3O4/c1-15-17(21(22)25)14-18(24(15)6-5-23-7-11-26-12-8-23)16-3-4-19-20(13-16)28-10-2-9-27-19/h3-4,13-14H,2,5-12H2,1H3,(H2,22,25)
InChIKeyNXFMKWDDUFQNQC-UHFFFAOYSA-N
XLogP2.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-propylpyrrole-3-carboxamide
CID 3853405
1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
CID 3853408
5-(3-cyanophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 5221186
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3845012
5-(2,4-dimethoxyphenyl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 3727459
3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid
CID 170887151
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828367
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
1,3-benzodioxole-5-carboxamide;2-morpholin-4-ylethanamine;3-morpholin-4-ylpropan-1-amine
CID 67561389
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82099838

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide (CID 3853401) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2ccc3c(c2)OCCCO3)n1CCN1CCOCC1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
The InChIKey is NXFMKWDDUFQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15-17(21(22)25)14-18(24(15)6-5-23-7-11-26-12-8-23)16-3-4-19-20(13-16)28-10-2-9-27-19/h3-4,13-14H,2,5-12H2,1H3,(H2,22,25).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3853401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).