15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene

C20H22BrNO2 — CID 10691657

IUPAC15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene
SMILESCCCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3
InChIInChI=1S/C20H22BrNO2/c1-3-9-22-10-8-15-16(21)5-7-19-20(15)17(22)12-13-11-14(23-2)4-6-18(13)24-19/h4-7,11,17H,3,8-10,12H2,1-2H3
InChIKeyBSWKXFMIYCXSMR-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.12
Rot. Bonds3

About 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene

15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene (PubChem CID 10691657) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene.

Molecular Properties

Compound Name15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene
PubChem CID10691657
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene
SMILESCCCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3
InChIInChI=1S/C20H22BrNO2/c1-3-9-22-10-8-15-16(21)5-7-19-20(15)17(22)12-13-11-14(23-2)4-6-18(13)24-19/h4-7,11,17H,3,8-10,12H2,1-2H3
InChIKeyBSWKXFMIYCXSMR-UHFFFAOYSA-N
XLogP5.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene?
The IUPAC name of 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene (CID 10691657) is 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene.
What is the SMILES notation for 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene?
The canonical SMILES for 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene is CCCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3.
What is the InChIKey of 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene?
The InChIKey is BSWKXFMIYCXSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-3-9-22-10-8-15-16(21)5-7-19-20(15)17(22)12-13-11-14(23-2)4-6-18(13)24-19/h4-7,11,17H,3,8-10,12H2,1-2H3.
What are the key properties of 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene?
15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene has a molecular weight of 388.31 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-6-methoxy-11-propyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaene is sourced from PubChem (CID 10691657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).