11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione

C26H14N2O4 — CID 177476911

IUPAC11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione
SMILESO=c1oc2ccccc2c2nc3c(cc12)-c1nc2c(cc1CC3)c(=O)oc1ccccc12
InChIInChI=1S/C26H14N2O4/c29-25-17-11-13-9-10-19-16(22(13)28-24(17)15-6-2-4-8-21(15)31-25)12-18-23(27-19)14-5-1-3-7-20(14)32-26(18)30/h1-8,11-12H,9-10H2
InChIKeyOXGCTHDDQPZUJO-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.76
Rot. Bonds

About 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione

11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione (PubChem CID 177476911) has the molecular formula C26H14N2O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione.

Molecular Properties

Compound Name11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione
PubChem CID177476911
Molecular FormulaC26H14N2O4
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC Name11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione
SMILESO=c1oc2ccccc2c2nc3c(cc12)-c1nc2c(cc1CC3)c(=O)oc1ccccc12
InChIInChI=1S/C26H14N2O4/c29-25-17-11-13-9-10-19-16(22(13)28-24(17)15-6-2-4-8-21(15)31-25)12-18-23(27-19)14-5-1-3-7-20(14)32-26(18)30/h1-8,11-12H,9-10H2
InChIKeyOXGCTHDDQPZUJO-UHFFFAOYSA-N
XLogP4.76
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione?
The IUPAC name of 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione (CID 177476911) is 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione.
What is the SMILES notation for 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione?
The canonical SMILES for 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione is O=c1oc2ccccc2c2nc3c(cc12)-c1nc2c(cc1CC3)c(=O)oc1ccccc12.
What is the InChIKey of 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione?
The InChIKey is OXGCTHDDQPZUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O4/c29-25-17-11-13-9-10-19-16(22(13)28-24(17)15-6-2-4-8-21(15)31-25)12-18-23(27-19)14-5-1-3-7-20(14)32-26(18)30/h1-8,11-12H,9-10H2.
What are the key properties of 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione?
11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione has a molecular weight of 418.41 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,27-dioxa-3,19-diazaheptacyclo[16.12.0.02,15.04,13.05,10.020,29.021,26]triaconta-1(18),2,4(13),5,7,9,14,19,21,23,25,29-dodecaene-12,28-dione is sourced from PubChem (CID 177476911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).