5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene

C19H11NO4 — CID 14037817

IUPAC5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
SMILESc1nc2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4
InChIInChI=1S/C19H11NO4/c1-2-12-13-5-17-16(22-9-23-17)4-11(13)7-20-19(12)14-6-18-15(3-10(1)14)21-8-24-18/h1-7H,8-9H2
InChIKeyVUKAQXDGBZWYGE-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.00
Rot. Bonds

About 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene

5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene (PubChem CID 14037817) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene.

Molecular Properties

Compound Name5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
PubChem CID14037817
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
SMILESc1nc2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4
InChIInChI=1S/C19H11NO4/c1-2-12-13-5-17-16(22-9-23-17)4-11(13)7-20-19(12)14-6-18-15(3-10(1)14)21-8-24-18/h1-7H,8-9H2
InChIKeyVUKAQXDGBZWYGE-UHFFFAOYSA-N
XLogP4.00
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene?
The IUPAC name of 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene (CID 14037817) is 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene.
What is the SMILES notation for 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene?
The canonical SMILES for 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene is c1nc2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4.
What is the InChIKey of 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene?
The InChIKey is VUKAQXDGBZWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO4/c1-2-12-13-5-17-16(22-9-23-17)4-11(13)7-20-19(12)14-6-18-15(3-10(1)14)21-8-24-18/h1-7H,8-9H2.
What are the key properties of 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene?
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene has a molecular weight of 317.30 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene is sourced from PubChem (CID 14037817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).