[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

C34H32BrClN2O6 — CID 89042794

IUPAC[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
SMILESCC(C)(C)C(=O)Oc1c(CCC(N)=O)cc2c(c1Cl)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C34H32BrClN2O6/c1-33(2,3)32(41)43-28-18(8-11-25(37)39)15-24-30(26(28)36)42-29-21-7-5-13-38-12-4-6-17(27(21)38)14-23(29)34(24)22-16-19(35)9-10-20(22)31(40)44-34/h9-10,14-16H,4-8,11-13H2,1-3H3,(H2,37,39)
InChIKeyKGJZCPIQVHIZAD-UHFFFAOYSA-N
MW680.00 g/mol
LogP6.74
Rot. Bonds4

About [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

[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 (PubChem CID 89042794) has the molecular formula C34H32BrClN2O6 and a molecular weight of 680.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89042794
Molecular FormulaC34H32BrClN2O6
Molecular Weight680.00 g/mol
Exact Mass678.11
IUPAC Name[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
SMILESCC(C)(C)C(=O)Oc1c(CCC(N)=O)cc2c(c1Cl)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C34H32BrClN2O6/c1-33(2,3)32(41)43-28-18(8-11-25(37)39)15-24-30(26(28)36)42-29-21-7-5-13-38-12-4-6-17(27(21)38)14-23(29)34(24)22-16-19(35)9-10-20(22)31(40)44-34/h9-10,14-16H,4-8,11-13H2,1-3H3,(H2,37,39)
InChIKeyKGJZCPIQVHIZAD-UHFFFAOYSA-N
XLogP6.74
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.00
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)C(=O)Oc1c(CCC(N)=O)cc2c(c1Cl)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of [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?
The InChIKey is KGJZCPIQVHIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrClN2O6/c1-33(2,3)32(41)43-28-18(8-11-25(37)39)15-24-30(26(28)36)42-29-21-7-5-13-38-12-4-6-17(27(21)38)14-23(29)34(24)22-16-19(35)9-10-20(22)31(40)44-34/h9-10,14-16H,4-8,11-13H2,1-3H3,(H2,37,39).
What are the key properties of [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?
[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 has a molecular weight of 680.00 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89042794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).