[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate

C36H35BrClNO6 — CID 59422531

IUPAC[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C36H35BrClNO6/c1-5-22(40)12-10-20-17-27-32(28(38)30(20)44-34(42)35(2,3)4)43-31-24-9-7-15-39-14-6-8-19(29(24)39)16-26(31)36(27)25-18-21(37)11-13-23(25)33(41)45-36/h11,13,16-18H,5-10,12,14-15H2,1-4H3
InChIKeyWLUBNLGVXPBBET-UHFFFAOYSA-N
MW693.03 g/mol
LogP8.23
Rot. Bonds5

About [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate

[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate (PubChem CID 59422531) has the molecular formula C36H35BrClNO6 and a molecular weight of 693.03 g/mol. Its IUPAC name is [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
PubChem CID59422531
Molecular FormulaC36H35BrClNO6
Molecular Weight693.03 g/mol
Exact Mass691.13
IUPAC Name[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C36H35BrClNO6/c1-5-22(40)12-10-20-17-27-32(28(38)30(20)44-34(42)35(2,3)4)43-31-24-9-7-15-39-14-6-8-19(29(24)39)16-26(31)36(27)25-18-21(37)11-13-23(25)33(41)45-36/h11,13,16-18H,5-10,12,14-15H2,1-4H3
InChIKeyWLUBNLGVXPBBET-UHFFFAOYSA-N
XLogP8.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.03
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[6-Bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 58925489
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxobutyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 58925496
3-(5'-Chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
CID 59205822
5'-Chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
CID 59205851
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 59422512
5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one
CID 59537225
[7'-[5,5-Bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 88911570
[7'-(3-Amino-3-oxopropyl)-6-bromo-5'-chloro-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 89042794
3-(6-Bromo-5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanamide
CID 90084326
bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol
CID 143188244
CID 157255687
CID 157255687
1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;5-bromo-2-benzofuran-1,3-dione;5-bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one;bromomethane;3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid;5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione;2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid;methyl 3-(3-chloro-2,4-dihydroxyphenyl)propanoate
CID 157621537

Frequently Asked Questions

What is the IUPAC name of [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate (CID 59422531) is [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate is CCC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
The InChIKey is WLUBNLGVXPBBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrClNO6/c1-5-22(40)12-10-20-17-27-32(28(38)30(20)44-34(42)35(2,3)4)43-31-24-9-7-15-39-14-6-8-19(29(24)39)16-26(31)36(27)25-18-21(37)11-13-23(25)33(41)45-36/h11,13,16-18H,5-10,12,14-15H2,1-4H3.
What are the key properties of [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
[6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate has a molecular weight of 693.03 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).