(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

C17H15ClN2O5 — CID 96580239

IUPAC(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC[C@]4(CC(=O)NC4=O)C3)oc12
InChIInChI=1S/C17H15ClN2O5/c1-24-11-6-10(18)4-9-5-12(25-14(9)11)15(22)20-3-2-17(8-20)7-13(21)19-16(17)23/h4-6H,2-3,7-8H2,1H3,(H,19,21,23)/t17-/m0/s1
InChIKeyBRGWTAWIOKFXBZ-KRWDZBQOSA-N
MW362.77 g/mol
LogP1.97
Rot. Bonds2

About (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione (PubChem CID 96580239) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
PubChem CID96580239
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CC[C@]4(CC(=O)NC4=O)C3)oc12
InChIInChI=1S/C17H15ClN2O5/c1-24-11-6-10(18)4-9-5-12(25-14(9)11)15(22)20-3-2-17(8-20)7-13(21)19-16(17)23/h4-6H,2-3,7-8H2,1H3,(H,19,21,23)/t17-/m0/s1
InChIKeyBRGWTAWIOKFXBZ-KRWDZBQOSA-N
XLogP1.97
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione with MolForge

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Related Compounds

9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138384271
(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-carboxylic acid
CID 2060035
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164777
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)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
[(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
5-chloro-7-methoxy-1-benzofuran-2-carboxylate
CID 2060034
(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
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione?
The IUPAC name of (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione (CID 96580239) is (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione is COc1cc(Cl)cc2cc(C(=O)N3CC[C@]4(CC(=O)NC4=O)C3)oc12.
What is the InChIKey of (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione?
The InChIKey is BRGWTAWIOKFXBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-24-11-6-10(18)4-9-5-12(25-14(9)11)15(22)20-3-2-17(8-20)7-13(21)19-16(17)23/h4-6H,2-3,7-8H2,1H3,(H,19,21,23)/t17-/m0/s1.
What are the key properties of (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione?
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione has a molecular weight of 362.77 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 96580239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).