16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one

C24H12N2O2 — CID 5065702

IUPAC16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one
SMILESO=c1c2ccc3oc4ccccc4c4ccc(c2c34)c2nc3ccccc3n12
InChIInChI=1S/C24H12N2O2/c27-24-16-11-12-20-22-14(13-5-1-4-8-19(13)28-20)9-10-15(21(16)22)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H
InChIKeyMPOBRHDAHHAGTC-UHFFFAOYSA-N
MW360.37 g/mol
LogP5.49
Rot. Bonds

About 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one

16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one (PubChem CID 5065702) has the molecular formula C24H12N2O2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one.

Molecular Properties

Compound Name16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one
PubChem CID5065702
Molecular FormulaC24H12N2O2
Molecular Weight360.37 g/mol
Exact Mass360.09
IUPAC Name16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one
SMILESO=c1c2ccc3oc4ccccc4c4ccc(c2c34)c2nc3ccccc3n12
InChIInChI=1S/C24H12N2O2/c27-24-16-11-12-20-22-14(13-5-1-4-8-19(13)28-20)9-10-15(21(16)22)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H
InChIKeyMPOBRHDAHHAGTC-UHFFFAOYSA-N
XLogP5.49
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one?
The IUPAC name of 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one (CID 5065702) is 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one.
What is the SMILES notation for 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one?
The canonical SMILES for 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one is O=c1c2ccc3oc4ccccc4c4ccc(c2c34)c2nc3ccccc3n12.
What is the InChIKey of 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one?
The InChIKey is MPOBRHDAHHAGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O2/c27-24-16-11-12-20-22-14(13-5-1-4-8-19(13)28-20)9-10-15(21(16)22)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H.
What are the key properties of 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one?
16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one has a molecular weight of 360.37 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxa-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one is sourced from PubChem (CID 5065702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).