3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone

C14H17NO3 — CID 64866803

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C14H17NO3/c16-14(11-3-1-6-15-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,15H,1-3,6-8H2
InChIKeyRZBDVUWGVPYFIP-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone (PubChem CID 64866803) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
PubChem CID64866803
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C14H17NO3/c16-14(11-3-1-6-15-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,15H,1-3,6-8H2
InChIKeyRZBDVUWGVPYFIP-UHFFFAOYSA-N
XLogP1.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
CID 79536264
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119307661
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
CID 64865742
4-methyl-6-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82232965
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
piperidin-2-yl-(4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanone
CID 82340061
(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone (CID 64866803) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)C1CCCN1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone?
The InChIKey is RZBDVUWGVPYFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(11-3-1-6-15-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,15H,1-3,6-8H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone has a molecular weight of 247.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone is sourced from PubChem (CID 64866803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).