18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C27H19NO — CID 162409227

IUPAC18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(COc2ccc3c(c2)cc2c4ccccc4c4ccccc4n32)cc1
InChIInChI=1S/C27H19NO/c1-2-8-19(9-3-1)18-29-21-14-15-25-20(16-21)17-27-24-12-5-4-10-22(24)23-11-6-7-13-26(23)28(25)27/h1-17H,18H2
InChIKeyIZONSQZIHKPARF-UHFFFAOYSA-N
MW373.46 g/mol
LogP6.98
Rot. Bonds3

About 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 162409227) has the molecular formula C27H19NO and a molecular weight of 373.46 g/mol. Its IUPAC name is 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID162409227
Molecular FormulaC27H19NO
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC Name18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(COc2ccc3c(c2)cc2c4ccccc4c4ccccc4n32)cc1
InChIInChI=1S/C27H19NO/c1-2-8-19(9-3-1)18-29-21-14-15-25-20(16-21)17-27-24-12-5-4-10-22(24)23-11-6-7-13-26(23)28(25)27/h1-17H,18H2
InChIKeyIZONSQZIHKPARF-UHFFFAOYSA-N
XLogP6.98
TPSA13.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 162409227) is 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(COc2ccc3c(c2)cc2c4ccccc4c4ccccc4n32)cc1.
What is the InChIKey of 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is IZONSQZIHKPARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO/c1-2-8-19(9-3-1)18-29-21-14-15-25-20(16-21)17-27-24-12-5-4-10-22(24)23-11-6-7-13-26(23)28(25)27/h1-17H,18H2.
What are the key properties of 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 373.46 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenylmethoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 162409227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).