6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C22H22ClN3O4 — CID 51126130

IUPAC6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)C(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccccc2)no1
InChIInChI=1S/C22H22ClN3O4/c1-13(2)18(22-25-20(26-30-22)14-7-4-3-5-8-14)24-21(27)15-11-16(23)19-17(12-15)28-9-6-10-29-19/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3,(H,24,27)
InChIKeyZFBWLEINVPDKAH-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.68
Rot. Bonds5

About 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 51126130) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID51126130
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)C(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccccc2)no1
InChIInChI=1S/C22H22ClN3O4/c1-13(2)18(22-25-20(26-30-22)14-7-4-3-5-8-14)24-21(27)15-11-16(23)19-17(12-15)28-9-6-10-29-19/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3,(H,24,27)
InChIKeyZFBWLEINVPDKAH-UHFFFAOYSA-N
XLogP4.68
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49179356
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46445991
3,5-dichloro-4-ethoxy-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 118984725
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
2-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-5-methylsulfanylbenzamide
CID 47078876
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 172898229
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 51126130) is 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(C)C(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccccc2)no1.
What is the InChIKey of 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is ZFBWLEINVPDKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13(2)18(22-25-20(26-30-22)14-7-4-3-5-8-14)24-21(27)15-11-16(23)19-17(12-15)28-9-6-10-29-19/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3,(H,24,27).
What are the key properties of 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 51126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).