(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide

C22H24ClFN2O3 — CID 11943722

IUPAC(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24ClFN2O3/c1-14(22(27)25-18-7-6-16(24)13-17(18)23)26-9-2-4-19(26)15-5-8-20-21(12-15)29-11-3-10-28-20/h5-8,12-14,19H,2-4,9-11H2,1H3,(H,25,27)/t14-,19-/m1/s1
InChIKeyWEPAILFXIHFVGX-AUUYWEPGSA-N
MW418.90 g/mol
LogP4.80
Rot. Bonds4

About (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide

(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide (PubChem CID 11943722) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
PubChem CID11943722
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24ClFN2O3/c1-14(22(27)25-18-7-6-16(24)13-17(18)23)26-9-2-4-19(26)15-5-8-20-21(12-15)29-11-3-10-28-20/h5-8,12-14,19H,2-4,9-11H2,1H3,(H,25,27)/t14-,19-/m1/s1
InChIKeyWEPAILFXIHFVGX-AUUYWEPGSA-N
XLogP4.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760
(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943714
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943754
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11934243
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 7775065
N-(2-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 42911884
(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 40799838
N-(2-chloro-4-methylphenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444909
N-(2-chloro-4-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanamide
CID 166185461
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide (CID 11943722) is (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide is C[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is WEPAILFXIHFVGX-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14(22(27)25-18-7-6-16(24)13-17(18)23)26-9-2-4-19(26)15-5-8-20-21(12-15)29-11-3-10-28-20/h5-8,12-14,19H,2-4,9-11H2,1H3,(H,25,27)/t14-,19-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 418.90 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 11943722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).