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

C20H17ClFN3O4 — CID 49179356

IUPAC6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H17ClFN3O4/c1-11(20-24-18(25-29-20)12-3-5-14(22)6-4-12)23-19(26)13-9-15(21)17-16(10-13)27-7-2-8-28-17/h3-6,9-11H,2,7-8H2,1H3,(H,23,26)
InChIKeyBJEPVMKJBBGXPQ-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.18
Rot. Bonds4

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

6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 49179356) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID49179356
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H17ClFN3O4/c1-11(20-24-18(25-29-20)12-3-5-14(22)6-4-12)23-19(26)13-9-15(21)17-16(10-13)27-7-2-8-28-17/h3-6,9-11H,2,7-8H2,1H3,(H,23,26)
InChIKeyBJEPVMKJBBGXPQ-UHFFFAOYSA-N
XLogP4.18
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 49179701
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 52513103
(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
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
CID 95782686
6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 97080737
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55589069

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 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) is 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is BJEPVMKJBBGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-11(20-24-18(25-29-20)12-3-5-14(22)6-4-12)23-19(26)13-9-15(21)17-16(10-13)27-7-2-8-28-17/h3-6,9-11H,2,7-8H2,1H3,(H,23,26).
What are the key properties of 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 417.82 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 49179356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).