N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide

C20H18N2O3 — CID 42151409

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C20H18N2O3/c23-20(15-4-7-17(8-5-15)22-10-1-2-11-22)21-16-6-9-18-19(14-16)25-13-3-12-24-18/h1-2,4-11,14H,3,12-13H2,(H,21,23)
InChIKeyPPFCRGZLHMDAPU-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.89
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide (PubChem CID 42151409) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
PubChem CID42151409
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C20H18N2O3/c23-20(15-4-7-17(8-5-15)22-10-1-2-11-22)21-16-6-9-18-19(14-16)25-13-3-12-24-18/h1-2,4-11,14H,3,12-13H2,(H,21,23)
InChIKeyPPFCRGZLHMDAPU-UHFFFAOYSA-N
XLogP3.89
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 4826631
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-pyrrol-1-ylbenzamide
CID 110407450
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-pyrrol-1-ylbenzoate
CID 40556695
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide (CID 42151409) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide?
The InChIKey is PPFCRGZLHMDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-20(15-4-7-17(8-5-15)22-10-1-2-11-22)21-16-6-9-18-19(14-16)25-13-3-12-24-18/h1-2,4-11,14H,3,12-13H2,(H,21,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide has a molecular weight of 334.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 42151409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).