2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole

C32H19N3O — CID 58038065

IUPAC2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc5c6ccccc6c6nc7ccccc7n6c5c4)cc3)nc2c1
InChIInChI=1S/C32H19N3O/c1-2-8-25-23(7-1)24-18-17-22(19-29(24)35-28-11-5-3-9-26(28)33-31(25)35)20-13-15-21(16-14-20)32-34-27-10-4-6-12-30(27)36-32/h1-19H
InChIKeyKPAVZPUNXZEIHI-UHFFFAOYSA-N
MW461.52 g/mol
LogP8.27
Rot. Bonds2

About 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole

2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole (PubChem CID 58038065) has the molecular formula C32H19N3O and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole
PubChem CID58038065
Molecular FormulaC32H19N3O
Molecular Weight461.52 g/mol
Exact Mass461.15
IUPAC Name2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc5c6ccccc6c6nc7ccccc7n6c5c4)cc3)nc2c1
InChIInChI=1S/C32H19N3O/c1-2-8-25-23(7-1)24-18-17-22(19-29(24)35-28-11-5-3-9-26(28)33-31(25)35)20-13-15-21(16-14-20)32-34-27-10-4-6-12-30(27)36-32/h1-19H
InChIKeyKPAVZPUNXZEIHI-UHFFFAOYSA-N
XLogP8.27
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole (CID 58038065) is 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4ccc5c6ccccc6c6nc7ccccc7n6c5c4)cc3)nc2c1.
What is the InChIKey of 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole?
The InChIKey is KPAVZPUNXZEIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3O/c1-2-8-25-23(7-1)24-18-17-22(19-29(24)35-28-11-5-3-9-26(28)33-31(25)35)20-13-15-21(16-14-20)32-34-27-10-4-6-12-30(27)36-32/h1-19H.
What are the key properties of 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole?
2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole has a molecular weight of 461.52 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58038065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).