(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone

C18H23ClN2O3 — CID 95718446

IUPAC(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCC[C@H](N(C)C)CC3)oc12
InChIInChI=1S/C18H23ClN2O3/c1-20(2)14-5-4-7-21(8-6-14)18(22)16-10-12-9-13(19)11-15(23-3)17(12)24-16/h9-11,14H,4-8H2,1-3H3/t14-/m0/s1
InChIKeyGUMBXKKVIQPPAW-AWEZNQCLSA-N
MW350.85 g/mol
LogP3.65
Rot. Bonds3

About (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone

(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone (PubChem CID 95718446) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
PubChem CID95718446
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCC[C@H](N(C)C)CC3)oc12
InChIInChI=1S/C18H23ClN2O3/c1-20(2)14-5-4-7-21(8-6-14)18(22)16-10-12-9-13(19)11-15(23-3)17(12)24-16/h9-11,14H,4-8H2,1-3H3/t14-/m0/s1
InChIKeyGUMBXKKVIQPPAW-AWEZNQCLSA-N
XLogP3.65
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95711013
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56886908
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 157014808
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138384271
5-chloro-7-methoxy-1-benzofuran-2-carboxylate
CID 2060034
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96580239
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 91796021

Frequently Asked Questions

What is the IUPAC name of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
The IUPAC name of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone (CID 95718446) is (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
The canonical SMILES for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone is COc1cc(Cl)cc2cc(C(=O)N3CCC[C@H](N(C)C)CC3)oc12.
What is the InChIKey of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
The InChIKey is GUMBXKKVIQPPAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-20(2)14-5-4-7-21(8-6-14)18(22)16-10-12-9-13(19)11-15(23-3)17(12)24-16/h9-11,14H,4-8H2,1-3H3/t14-/m0/s1.
What are the key properties of (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone?
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone has a molecular weight of 350.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone is sourced from PubChem (CID 95718446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).