2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole

C43H26N4O — CID 129124608

IUPAC2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5ccc(-c6nc7ccccc7o6)cn5)c4)c23)cc1
InChIInChI=1S/C43H26N4O/c1-2-11-27(12-3-1)41-34-23-22-32-31-15-5-8-19-38(31)47(42(32)40(34)33-16-4-6-17-36(33)45-41)30-14-10-13-28(25-30)35-24-21-29(26-44-35)43-46-37-18-7-9-20-39(37)48-43/h1-26H
InChIKeyFGMCGQRBUJPFIB-UHFFFAOYSA-N
MW614.71 g/mol
LogP11.02
Rot. Bonds4

About 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole

2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole (PubChem CID 129124608) has the molecular formula C43H26N4O and a molecular weight of 614.71 g/mol. Its IUPAC name is 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole
PubChem CID129124608
Molecular FormulaC43H26N4O
Molecular Weight614.71 g/mol
Exact Mass614.21
IUPAC Name2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5ccc(-c6nc7ccccc7o6)cn5)c4)c23)cc1
InChIInChI=1S/C43H26N4O/c1-2-11-27(12-3-1)41-34-23-22-32-31-15-5-8-19-38(31)47(42(32)40(34)33-16-4-6-17-36(33)45-41)30-14-10-13-28(25-30)35-24-21-29(26-44-35)43-46-37-18-7-9-20-39(37)48-43/h1-26H
InChIKeyFGMCGQRBUJPFIB-UHFFFAOYSA-N
XLogP11.02
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole (CID 129124608) is 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole is c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5ccc(-c6nc7ccccc7o6)cn5)c4)c23)cc1.
What is the InChIKey of 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is FGMCGQRBUJPFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4O/c1-2-11-27(12-3-1)41-34-23-22-32-31-15-5-8-19-38(31)47(42(32)40(34)33-16-4-6-17-36(33)45-41)30-14-10-13-28(25-30)35-24-21-29(26-44-35)43-46-37-18-7-9-20-39(37)48-43/h1-26H.
What are the key properties of 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole?
2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 614.71 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-3-yl)phenyl]-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 129124608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).