13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene

C23H13NO — CID 175465437

IUPAC13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene
SMILESc1ccc2c(c1)ccc1c3occc3c3c4cccnc4ccc3c21
InChIInChI=1S/C23H13NO/c1-2-5-15-14(4-1)7-8-18-21(15)17-9-10-20-16(6-3-12-24-20)22(17)19-11-13-25-23(18)19/h1-13H
InChIKeyXYTMFOGNWBCGAB-UHFFFAOYSA-N
MW319.36 g/mol
LogP6.44
Rot. Bonds

About 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene

13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene (PubChem CID 175465437) has the molecular formula C23H13NO and a molecular weight of 319.36 g/mol. Its IUPAC name is 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene.

Molecular Properties

Compound Name13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene
PubChem CID175465437
Molecular FormulaC23H13NO
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene
SMILESc1ccc2c(c1)ccc1c3occc3c3c4cccnc4ccc3c21
InChIInChI=1S/C23H13NO/c1-2-5-15-14(4-1)7-8-18-21(15)17-9-10-20-16(6-3-12-24-20)22(17)19-11-13-25-23(18)19/h1-13H
InChIKeyXYTMFOGNWBCGAB-UHFFFAOYSA-N
XLogP6.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.36
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene?
The IUPAC name of 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene (CID 175465437) is 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene.
What is the SMILES notation for 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene?
The canonical SMILES for 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene is c1ccc2c(c1)ccc1c3occc3c3c4cccnc4ccc3c21.
What is the InChIKey of 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene?
The InChIKey is XYTMFOGNWBCGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO/c1-2-5-15-14(4-1)7-8-18-21(15)17-9-10-20-16(6-3-12-24-20)22(17)19-11-13-25-23(18)19/h1-13H.
What are the key properties of 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene?
13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene has a molecular weight of 319.36 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene is sourced from PubChem (CID 175465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).