2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole

C31H18N4O — CID 58037813

IUPAC2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)nc2c1
InChIInChI=1S/C31H18N4O/c1-3-8-26-24(6-1)33-30-22-16-15-21(18-23(22)29-27(35(26)30)9-5-17-32-29)19-11-13-20(14-12-19)31-34-25-7-2-4-10-28(25)36-31/h1-18H
InChIKeyIERZDMQOFXPYLJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP7.66
Rot. Bonds2

About 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole

2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole (PubChem CID 58037813) has the molecular formula C31H18N4O and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole
PubChem CID58037813
Molecular FormulaC31H18N4O
Molecular Weight462.51 g/mol
Exact Mass462.15
IUPAC Name2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)nc2c1
InChIInChI=1S/C31H18N4O/c1-3-8-26-24(6-1)33-30-22-16-15-21(18-23(22)29-27(35(26)30)9-5-17-32-29)19-11-13-20(14-12-19)31-34-25-7-2-4-10-28(25)36-31/h1-18H
InChIKeyIERZDMQOFXPYLJ-UHFFFAOYSA-N
XLogP7.66
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole (CID 58037813) is 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)nc2c1.
What is the InChIKey of 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole?
The InChIKey is IERZDMQOFXPYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O/c1-3-8-26-24(6-1)33-30-22-16-15-21(18-23(22)29-27(35(26)30)9-5-17-32-29)19-11-13-20(14-12-19)31-34-25-7-2-4-10-28(25)36-31/h1-18H.
What are the key properties of 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole?
2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole has a molecular weight of 462.51 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58037813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).