6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H20ClNO5 — CID 55589069

IUPAC6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cccc2cc(C(C)NC(=O)c3cc(Cl)c4c(c3)OCCCO4)oc12
InChIInChI=1S/C21H20ClNO5/c1-12(17-10-13-5-3-6-16(25-2)19(13)28-17)23-21(24)14-9-15(22)20-18(11-14)26-7-4-8-27-20/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,24)
InChIKeyKITXLYWFSMVOQC-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.75
Rot. Bonds4

About 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55589069) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55589069
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1cccc2cc(C(C)NC(=O)c3cc(Cl)c4c(c3)OCCCO4)oc12
InChIInChI=1S/C21H20ClNO5/c1-12(17-10-13-5-3-6-16(25-2)19(13)28-17)23-21(24)14-9-15(22)20-18(11-14)26-7-4-8-27-20/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,24)
InChIKeyKITXLYWFSMVOQC-UHFFFAOYSA-N
XLogP4.75
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide 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

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
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
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55588399
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 47024453
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
3-(cyclopentylsulfamoyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]benzamide
CID 55588486
N-[3-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55588391
cis-(1S,2R)-N-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51671753
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-4-methoxybenzamide
CID 60607084

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55589069) is 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1cccc2cc(C(C)NC(=O)c3cc(Cl)c4c(c3)OCCCO4)oc12.
What is the InChIKey of 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is KITXLYWFSMVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-12(17-10-13-5-3-6-16(25-2)19(13)28-17)23-21(24)14-9-15(22)20-18(11-14)26-7-4-8-27-20/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,24).
What are the key properties of 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55589069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).