4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene

C19H15NO3 — CID 163910304

IUPAC4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene
SMILESC1=CC2Oc3cc4c(cc3OC2C=C1)Nc1ccccc1OC4
InChIInChI=1S/C19H15NO3/c1-2-6-15-13(5-1)20-14-10-19-18(9-12(14)11-21-15)22-16-7-3-4-8-17(16)23-19/h1-10,16-17,20H,11H2
InChIKeyQRMFWVGGKPRKDS-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.96
Rot. Bonds

About 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene

4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene (PubChem CID 163910304) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene.

Molecular Properties

Compound Name4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene
PubChem CID163910304
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene
SMILESC1=CC2Oc3cc4c(cc3OC2C=C1)Nc1ccccc1OC4
InChIInChI=1S/C19H15NO3/c1-2-6-15-13(5-1)20-14-10-19-18(9-12(14)11-21-15)22-16-7-3-4-8-17(16)23-19/h1-10,16-17,20H,11H2
InChIKeyQRMFWVGGKPRKDS-UHFFFAOYSA-N
XLogP3.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene?
The IUPAC name of 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene (CID 163910304) is 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene.
What is the SMILES notation for 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene?
The canonical SMILES for 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene is C1=CC2Oc3cc4c(cc3OC2C=C1)Nc1ccccc1OC4.
What is the InChIKey of 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene?
The InChIKey is QRMFWVGGKPRKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-2-6-15-13(5-1)20-14-10-19-18(9-12(14)11-21-15)22-16-7-3-4-8-17(16)23-19/h1-10,16-17,20H,11H2.
What are the key properties of 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene?
4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene has a molecular weight of 305.33 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,22-trioxa-15-azapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-1,3(12),6,8,13,16,18,20-octaene is sourced from PubChem (CID 163910304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).