1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one

C25H28N2O4 — CID 17419757

IUPAC1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H28N2O4/c28-24-6-1-2-13-26(24)20-10-7-18(8-11-20)25(29)27-14-3-5-21(27)19-9-12-22-23(17-19)31-16-4-15-30-22/h7-12,17,21H,1-6,13-16H2
InChIKeyJBGRRJHQATXFFO-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.34
Rot. Bonds3

About 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one (PubChem CID 17419757) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
PubChem CID17419757
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H28N2O4/c28-24-6-1-2-13-26(24)20-10-7-18(8-11-20)25(29)27-14-3-5-21(27)19-9-12-22-23(17-19)31-16-4-15-30-22/h7-12,17,21H,1-6,13-16H2
InChIKeyJBGRRJHQATXFFO-UHFFFAOYSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 26004757
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
1-[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 51338954
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250
2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile
CID 26011906
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18287222
1-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17419740

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one (CID 17419757) is 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one is O=C1CCCCN1c1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
The InChIKey is JBGRRJHQATXFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-24-6-1-2-13-26(24)20-10-7-18(8-11-20)25(29)27-14-3-5-21(27)19-9-12-22-23(17-19)31-16-4-15-30-22/h7-12,17,21H,1-6,13-16H2.
What are the key properties of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one?
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one has a molecular weight of 420.51 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one is sourced from PubChem (CID 17419757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).