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

C30H25BrClNO5 — CID 58925496

IUPAC5-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
SMILESCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C30H25BrClNO5/c1-15(34)6-7-17-13-23-28(24(32)26(17)35)37-27-20-5-3-11-33-10-2-4-16(25(20)33)12-22(27)30(23)21-14-18(31)8-9-19(21)29(36)38-30/h8-9,12-14,35H,2-7,10-11H2,1H3
InChIKeyGFLMDEVPXVVSFC-UHFFFAOYSA-N
MW594.89 g/mol
LogP6.60
Rot. Bonds3

About 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

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 (PubChem CID 58925496) has the molecular formula C30H25BrClNO5 and a molecular weight of 594.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID58925496
Molecular FormulaC30H25BrClNO5
Molecular Weight594.89 g/mol
Exact Mass593.06
IUPAC Name5-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
SMILESCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C30H25BrClNO5/c1-15(34)6-7-17-13-23-28(24(32)26(17)35)37-27-20-5-3-11-33-10-2-4-16(25(20)33)12-22(27)30(23)21-14-18(31)8-9-19(21)29(36)38-30/h8-9,12-14,35H,2-7,10-11H2,1H3
InChIKeyGFLMDEVPXVVSFC-UHFFFAOYSA-N
XLogP6.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is GFLMDEVPXVVSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrClNO5/c1-15(34)6-7-17-13-23-28(24(32)26(17)35)37-27-20-5-3-11-33-10-2-4-16(25(20)33)12-22(27)30(23)21-14-18(31)8-9-19(21)29(36)38-30/h8-9,12-14,35H,2-7,10-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 594.89 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58925496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).