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

C22H25BrN2O3 — CID 86944672

IUPACN-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C22H25BrN2O3/c23-18-4-1-2-5-19(18)25-11-10-17(15-25)24-22(26)9-7-16-6-8-20-21(14-16)28-13-3-12-27-20/h1-2,4-6,8,14,17H,3,7,9-13,15H2,(H,24,26)
InChIKeyPPKIWFROPFLLNR-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.94
Rot. Bonds5

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

N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (PubChem CID 86944672) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
PubChem CID86944672
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC NameN-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C22H25BrN2O3/c23-18-4-1-2-5-19(18)25-11-10-17(15-25)24-22(26)9-7-16-6-8-20-21(14-16)28-13-3-12-27-20/h1-2,4-6,8,14,17H,3,7,9-13,15H2,(H,24,26)
InChIKeyPPKIWFROPFLLNR-UHFFFAOYSA-N
XLogP3.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944576
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]propanamide
CID 86945191
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119884373
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
3-(1,3-benzodioxol-5-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide
CID 77087086
3-(3,4-dichlorophenyl)-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 90621285
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
N-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 95620420

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The IUPAC name of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (CID 86944672) is N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.
What is the SMILES notation for N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The canonical SMILES for N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is O=C(CCc1ccc2c(c1)OCCCO2)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The InChIKey is PPKIWFROPFLLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c23-18-4-1-2-5-19(18)25-11-10-17(15-25)24-22(26)9-7-16-6-8-20-21(14-16)28-13-3-12-27-20/h1-2,4-6,8,14,17H,3,7,9-13,15H2,(H,24,26).
What are the key properties of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide has a molecular weight of 445.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is sourced from PubChem (CID 86944672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).