10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one

C25H15N3O — CID 168933274

IUPAC10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one
SMILESO=c1[nH]c2cc3c(cc2c2c1ccc1[nH]c4ccccc4c12)[nH]c1ccccc13
InChIInChI=1S/C25H15N3O/c29-25-15-9-10-20-24(14-6-2-4-8-19(14)26-20)23(15)17-12-21-16(11-22(17)28-25)13-5-1-3-7-18(13)27-21/h1-12,26-27H,(H,28,29)
InChIKeyIJFYOWAYYRIFEC-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.95
Rot. Bonds

About 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one

10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one (PubChem CID 168933274) has the molecular formula C25H15N3O and a molecular weight of 373.42 g/mol. Its IUPAC name is 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one.

Molecular Properties

Compound Name10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one
PubChem CID168933274
Molecular FormulaC25H15N3O
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one
SMILESO=c1[nH]c2cc3c(cc2c2c1ccc1[nH]c4ccccc4c12)[nH]c1ccccc13
InChIInChI=1S/C25H15N3O/c29-25-15-9-10-20-24(14-6-2-4-8-19(14)26-20)23(15)17-12-21-16(11-22(17)28-25)13-5-1-3-7-18(13)27-21/h1-12,26-27H,(H,28,29)
InChIKeyIJFYOWAYYRIFEC-UHFFFAOYSA-N
XLogP5.95
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one with MolForge

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Related Compounds

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CID 58471811
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Frequently Asked Questions

What is the IUPAC name of 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one?
The IUPAC name of 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one (CID 168933274) is 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one.
What is the SMILES notation for 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one?
The canonical SMILES for 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one is O=c1[nH]c2cc3c(cc2c2c1ccc1[nH]c4ccccc4c12)[nH]c1ccccc13.
What is the InChIKey of 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one?
The InChIKey is IJFYOWAYYRIFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O/c29-25-15-9-10-20-24(14-6-2-4-8-19(14)26-20)23(15)17-12-21-16(11-22(17)28-25)13-5-1-3-7-18(13)27-21/h1-12,26-27H,(H,28,29).
What are the key properties of 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one?
10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one has a molecular weight of 373.42 g/mol, XLogP of 5.95, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one is sourced from PubChem (CID 168933274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).