N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide

C19H19ClFNO3 — CID 31948854

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
SMILESO=C(CCc1cccc(F)c1)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H19ClFNO3/c20-16-10-14(11-17-19(16)25-8-2-7-24-17)12-22-18(23)6-5-13-3-1-4-15(21)9-13/h1,3-4,9-11H,2,5-8,12H2,(H,22,23)
InChIKeyNLBOSFHGUFADRS-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.89
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide (PubChem CID 31948854) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
PubChem CID31948854
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
SMILESO=C(CCc1cccc(F)c1)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H19ClFNO3/c20-16-10-14(11-17-19(16)25-8-2-7-24-17)12-22-18(23)6-5-13-3-1-4-15(21)9-13/h1,3-4,9-11H,2,5-8,12H2,(H,22,23)
InChIKeyNLBOSFHGUFADRS-UHFFFAOYSA-N
XLogP3.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 31739725
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9405679
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 78864705
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86981002

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide (CID 31948854) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide is O=C(CCc1cccc(F)c1)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide?
The InChIKey is NLBOSFHGUFADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c20-16-10-14(11-17-19(16)25-8-2-7-24-17)12-22-18(23)6-5-13-3-1-4-15(21)9-13/h1,3-4,9-11H,2,5-8,12H2,(H,22,23).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide has a molecular weight of 363.82 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 31948854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).