1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol

C21H24BrNO — CID 21392134

IUPAC1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol
SMILESCCC(O)N1C2(CC)c3ccccc3C1(CC)c1cc(Br)ccc12
InChIInChI=1S/C21H24BrNO/c1-4-19(24)23-20(5-2)15-9-7-8-10-16(15)21(23,6-3)18-13-14(22)11-12-17(18)20/h7-13,19,24H,4-6H2,1-3H3
InChIKeyUCQUAPXAIDPVSL-UHFFFAOYSA-N
MW386.33 g/mol
LogP5.11
Rot. Bonds4

About 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol

1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol (PubChem CID 21392134) has the molecular formula C21H24BrNO and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol
PubChem CID21392134
Molecular FormulaC21H24BrNO
Molecular Weight386.33 g/mol
Exact Mass385.10
IUPAC Name1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol
SMILESCCC(O)N1C2(CC)c3ccccc3C1(CC)c1cc(Br)ccc12
InChIInChI=1S/C21H24BrNO/c1-4-19(24)23-20(5-2)15-9-7-8-10-16(15)21(23,6-3)18-13-14(22)11-12-17(18)20/h7-13,19,24H,4-6H2,1-3H3
InChIKeyUCQUAPXAIDPVSL-UHFFFAOYSA-N
XLogP5.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol?
The IUPAC name of 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol (CID 21392134) is 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol.
What is the SMILES notation for 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol?
The canonical SMILES for 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol is CCC(O)N1C2(CC)c3ccccc3C1(CC)c1cc(Br)ccc12.
What is the InChIKey of 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol?
The InChIKey is UCQUAPXAIDPVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO/c1-4-19(24)23-20(5-2)15-9-7-8-10-16(15)21(23,6-3)18-13-14(22)11-12-17(18)20/h7-13,19,24H,4-6H2,1-3H3.
What are the key properties of 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol?
1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol has a molecular weight of 386.33 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,8-diethyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaen-15-yl)propan-1-ol is sourced from PubChem (CID 21392134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).