N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide

C22H24N2O4 — CID 41102806

IUPACN-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H24N2O4/c1-15(25)23-18-6-2-5-17(13-18)22(26)24-10-3-7-19(24)16-8-9-20-21(14-16)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyZZSJTOGQGUXCFJ-LJQANCHMSA-N
MW380.44 g/mol
LogP3.78
Rot. Bonds3

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

N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide (PubChem CID 41102806) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
PubChem CID41102806
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H24N2O4/c1-15(25)23-18-6-2-5-17(13-18)22(26)24-10-3-7-19(24)16-8-9-20-21(14-16)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyZZSJTOGQGUXCFJ-LJQANCHMSA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 33080992
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 55315724
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 37042092
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 42954877
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943714
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
CID 52504913
(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide (CID 41102806) is N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide?
The InChIKey is ZZSJTOGQGUXCFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(25)23-18-6-2-5-17(13-18)22(26)24-10-3-7-19(24)16-8-9-20-21(14-16)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide?
N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide has a molecular weight of 380.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 41102806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).