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

C29H24BrClN2O5 — CID 90084326

IUPAC3-(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
SMILESNC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C29H24BrClN2O5/c30-16-6-7-17-19(13-16)29(38-28(17)36)20-11-14-3-1-9-33-10-2-4-18(24(14)33)26(20)37-27-21(29)12-15(5-8-22(32)34)25(35)23(27)31/h6-7,11-13,35H,1-5,8-10H2,(H2,32,34)
InChIKeyHZURCEBUOREJCO-UHFFFAOYSA-N
MW595.88 g/mol
LogP5.49
Rot. Bonds3

About 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

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 (PubChem CID 90084326) has the molecular formula C29H24BrClN2O5 and a molecular weight of 595.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID90084326
Molecular FormulaC29H24BrClN2O5
Molecular Weight595.88 g/mol
Exact Mass594.06
IUPAC Name3-(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
SMILESNC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C29H24BrClN2O5/c30-16-6-7-17-19(13-16)29(38-28(17)36)20-11-14-3-1-9-33-10-2-4-18(24(14)33)26(20)37-27-21(29)12-15(5-8-22(32)34)25(35)23(27)31/h6-7,11-13,35H,1-5,8-10H2,(H2,32,34)
InChIKeyHZURCEBUOREJCO-UHFFFAOYSA-N
XLogP5.49
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

CID 58925489
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CID 59205851
CID 59422512
CID 59422512
CID 59422531
CID 59422531
CID 59537225
CID 59537225
CID 88911570
CID 88911570
CID 89042794
CID 89042794
CID 143188244
CID 143188244
CID 143188245
CID 143188245

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is HZURCEBUOREJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrClN2O5/c30-16-6-7-17-19(13-16)29(38-28(17)36)20-11-14-3-1-9-33-10-2-4-18(24(14)33)26(20)37-27-21(29)12-15(5-8-22(32)34)25(35)23(27)31/h6-7,11-13,35H,1-5,8-10H2,(H2,32,34).
What are the key properties of 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?
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 has a molecular weight of 595.88 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90084326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).