27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene

C24H14N2O2 — CID 155929142

IUPAC27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
SMILESc1cc2oc3cccc4c5cccc6oc7cccc(c(c1)c2[nH]c34)c7[nH]c65
InChIInChI=1S/C24H14N2O2/c1-5-13-14-6-2-11-19-22(14)26-24-16(8-4-12-20(24)28-19)15-7-3-10-18-23(15)25-21(13)17(9-1)27-18/h1-12,25-26H
InChIKeyOBKMDHAXBUPBAV-UHFFFAOYSA-N
MW362.39 g/mol
LogP7.01
Rot. Bonds

About 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene

27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene (PubChem CID 155929142) has the molecular formula C24H14N2O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene.

Molecular Properties

Compound Name27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
PubChem CID155929142
Molecular FormulaC24H14N2O2
Molecular Weight362.39 g/mol
Exact Mass362.11
IUPAC Name27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
SMILESc1cc2oc3cccc4c5cccc6oc7cccc(c(c1)c2[nH]c34)c7[nH]c65
InChIInChI=1S/C24H14N2O2/c1-5-13-14-6-2-11-19-22(14)26-24-16(8-4-12-20(24)28-19)15-7-3-10-18-23(15)25-21(13)17(9-1)27-18/h1-12,25-26H
InChIKeyOBKMDHAXBUPBAV-UHFFFAOYSA-N
XLogP7.01
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
The IUPAC name of 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene (CID 155929142) is 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene.
What is the SMILES notation for 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
The canonical SMILES for 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene is c1cc2oc3cccc4c5cccc6oc7cccc(c(c1)c2[nH]c34)c7[nH]c65.
What is the InChIKey of 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
The InChIKey is OBKMDHAXBUPBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2/c1-5-13-14-6-2-11-19-22(14)26-24-16(8-4-12-20(24)28-19)15-7-3-10-18-23(15)25-21(13)17(9-1)27-18/h1-12,25-26H.
What are the key properties of 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene?
27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene has a molecular weight of 362.39 g/mol, XLogP of 7.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27,28-dioxa-12,25-diazaheptacyclo[21.3.1.110,14.05,26.06,11.013,18.019,24]octacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene is sourced from PubChem (CID 155929142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).