3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole

C24H27N3O — CID 178095523

IUPAC3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole
SMILESCC12CN(CCc3noc4ccccc34)CCC1N1CCCc3cccc2c31
InChIInChI=1S/C24H27N3O/c1-24-16-26(14-11-20-18-8-2-3-10-21(18)28-25-20)15-12-22(24)27-13-5-7-17-6-4-9-19(24)23(17)27/h2-4,6,8-10,22H,5,7,11-16H2,1H3
InChIKeyXFRUBUHQRWMLDV-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.17
Rot. Bonds3

About 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole

3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole (PubChem CID 178095523) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole
PubChem CID178095523
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole
SMILESCC12CN(CCc3noc4ccccc34)CCC1N1CCCc3cccc2c31
InChIInChI=1S/C24H27N3O/c1-24-16-26(14-11-20-18-8-2-3-10-21(18)28-25-20)15-12-22(24)27-13-5-7-17-6-4-9-19(24)23(17)27/h2-4,6,8-10,22H,5,7,11-16H2,1H3
InChIKeyXFRUBUHQRWMLDV-UHFFFAOYSA-N
XLogP4.17
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole (CID 178095523) is 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole is CC12CN(CCc3noc4ccccc34)CCC1N1CCCc3cccc2c31.
What is the InChIKey of 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole?
The InChIKey is XFRUBUHQRWMLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-24-16-26(14-11-20-18-8-2-3-10-21(18)28-25-20)15-12-22(24)27-13-5-7-17-6-4-9-19(24)23(17)27/h2-4,6,8-10,22H,5,7,11-16H2,1H3.
What are the key properties of 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole?
3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole has a molecular weight of 373.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(10-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)ethyl]-1,2-benzoxazole is sourced from PubChem (CID 178095523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).