(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C18H19ClN2O5 — CID 95711013

IUPAC(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCC[C@]4(CC3)CNC(=O)O4)oc12
InChIInChI=1S/C18H19ClN2O5/c1-24-13-9-12(19)7-11-8-14(25-15(11)13)16(22)21-5-2-3-18(4-6-21)10-20-17(23)26-18/h7-9H,2-6,10H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyFFFAUECNGIMUQG-SFHVURJKSA-N
MW378.81 g/mol
LogP3.20
Rot. Bonds2

About (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95711013) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95711013
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCOc1cc(Cl)cc2cc(C(=O)N3CCC[C@]4(CC3)CNC(=O)O4)oc12
InChIInChI=1S/C18H19ClN2O5/c1-24-13-9-12(19)7-11-8-14(25-15(11)13)16(22)21-5-2-3-18(4-6-21)10-20-17(23)26-18/h7-9H,2-6,10H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyFFFAUECNGIMUQG-SFHVURJKSA-N
XLogP3.20
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56886908
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138384271
(5R)-9-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936720
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96580239
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 119066807
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
(5R)-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95726030
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
(5R)-9-(2-methylfuran-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724610
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95711013) is (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is COc1cc(Cl)cc2cc(C(=O)N3CCC[C@]4(CC3)CNC(=O)O4)oc12.
What is the InChIKey of (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is FFFAUECNGIMUQG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-24-13-9-12(19)7-11-8-14(25-15(11)13)16(22)21-5-2-3-18(4-6-21)10-20-17(23)26-18/h7-9H,2-6,10H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 378.81 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95711013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).