6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

C35H21N3O — CID 118502084

IUPAC6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5c6ccccc6ccc5n(-c5ccc6ncoc6c5)c4c32)cc1
InChIInChI=1S/C35H21N3O/c1-2-9-23(10-3-1)37-30-13-7-6-12-26(30)27-16-17-28-33-25-11-5-4-8-22(25)14-19-31(33)38(35(28)34(27)37)24-15-18-29-32(20-24)39-21-36-29/h1-21H
InChIKeyIOJAJXRIOWEHLJ-UHFFFAOYSA-N
MW499.57 g/mol
LogP9.18
Rot. Bonds2

About 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (PubChem CID 118502084) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
PubChem CID118502084
Molecular FormulaC35H21N3O
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5c6ccccc6ccc5n(-c5ccc6ncoc6c5)c4c32)cc1
InChIInChI=1S/C35H21N3O/c1-2-9-23(10-3-1)37-30-13-7-6-12-26(30)27-16-17-28-33-25-11-5-4-8-22(25)14-19-31(33)38(35(28)34(27)37)24-15-18-29-32(20-24)39-21-36-29/h1-21H
InChIKeyIOJAJXRIOWEHLJ-UHFFFAOYSA-N
XLogP9.18
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The IUPAC name of 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (CID 118502084) is 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3ccc4c5c6ccccc6ccc5n(-c5ccc6ncoc6c5)c4c32)cc1.
What is the InChIKey of 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The InChIKey is IOJAJXRIOWEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-2-9-23(10-3-1)37-30-13-7-6-12-26(30)27-16-17-28-33-25-11-5-4-8-22(25)14-19-31(33)38(35(28)34(27)37)24-15-18-29-32(20-24)39-21-36-29/h1-21H.
What are the key properties of 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole has a molecular weight of 499.57 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is sourced from PubChem (CID 118502084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).