17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione

C24H12N2O4 — CID 18449797

IUPAC17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione
SMILESO=c1[nH]c(=O)c2c1c1oc3cc4ccccc4cc3oc1c1[nH]c3ccccc3c12
InChIInChI=1S/C24H12N2O4/c27-23-18-17-13-7-3-4-8-14(13)25-20(17)22-21(19(18)24(28)26-23)29-15-9-11-5-1-2-6-12(11)10-16(15)30-22/h1-10,25H,(H,26,27,28)
InChIKeyPHIMDBIDFOKQJY-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.17
Rot. Bonds

About 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione

17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione (PubChem CID 18449797) has the molecular formula C24H12N2O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione.

Molecular Properties

Compound Name17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione
PubChem CID18449797
Molecular FormulaC24H12N2O4
Molecular Weight392.37 g/mol
Exact Mass392.08
IUPAC Name17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione
SMILESO=c1[nH]c(=O)c2c1c1oc3cc4ccccc4cc3oc1c1[nH]c3ccccc3c12
InChIInChI=1S/C24H12N2O4/c27-23-18-17-13-7-3-4-8-14(13)25-20(17)22-21(19(18)24(28)26-23)29-15-9-11-5-1-2-6-12(11)10-16(15)30-22/h1-10,25H,(H,26,27,28)
InChIKeyPHIMDBIDFOKQJY-UHFFFAOYSA-N
XLogP5.17
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione?
The IUPAC name of 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione (CID 18449797) is 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione.
What is the SMILES notation for 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione?
The canonical SMILES for 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione is O=c1[nH]c(=O)c2c1c1oc3cc4ccccc4cc3oc1c1[nH]c3ccccc3c12.
What is the InChIKey of 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione?
The InChIKey is PHIMDBIDFOKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O4/c27-23-18-17-13-7-3-4-8-14(13)25-20(17)22-21(19(18)24(28)26-23)29-15-9-11-5-1-2-6-12(11)10-16(15)30-22/h1-10,25H,(H,26,27,28).
What are the key properties of 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione?
17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione has a molecular weight of 392.37 g/mol, XLogP of 5.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,28-dioxa-3,13-diazaheptacyclo[14.12.0.02,10.04,9.011,15.018,27.020,25]octacosa-1,4,6,8,10,15,18,20,22,24,26-undecaene-12,14-dione is sourced from PubChem (CID 18449797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).