8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]

C20H24BrNO4 — CID 58966799

IUPAC8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]
SMILESCOc1cc(Br)c2c3c1OC1CC4(C=CC31CCCN(C)C2)OCCO4
InChIInChI=1S/C20H24BrNO4/c1-22-7-3-4-19-5-6-20(24-8-9-25-20)11-16(19)26-18-15(23-2)10-14(21)13(12-22)17(18)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3
InChIKeyNKLNYVZJPIJPCY-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.39
Rot. Bonds1

About 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]

8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene] (PubChem CID 58966799) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene].

Molecular Properties

Compound Name8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]
PubChem CID58966799
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Name8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]
SMILESCOc1cc(Br)c2c3c1OC1CC4(C=CC31CCCN(C)C2)OCCO4
InChIInChI=1S/C20H24BrNO4/c1-22-7-3-4-19-5-6-20(24-8-9-25-20)11-16(19)26-18-15(23-2)10-14(21)13(12-22)17(18)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3
InChIKeyNKLNYVZJPIJPCY-UHFFFAOYSA-N
XLogP3.39
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]?
The IUPAC name of 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene] (CID 58966799) is 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene].
What is the SMILES notation for 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]?
The canonical SMILES for 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene] is COc1cc(Br)c2c3c1OC1CC4(C=CC31CCCN(C)C2)OCCO4.
What is the InChIKey of 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]?
The InChIKey is NKLNYVZJPIJPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-22-7-3-4-19-5-6-20(24-8-9-25-20)11-16(19)26-18-15(23-2)10-14(21)13(12-22)17(18)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene]?
8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene] has a molecular weight of 422.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-bromo-10'-methoxy-5'-methylspiro[1,3-dioxolane-2,15'-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraene] is sourced from PubChem (CID 58966799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).