17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione

C22H11NO2 — CID 129177715

IUPAC17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
SMILESO=C1NC(=O)c2ccc3c4c(ccc1c24)-c1cc2ccccc2cc1-3
InChIInChI=1S/C22H11NO2/c24-21-15-7-5-13-17-9-11-3-1-2-4-12(11)10-18(17)14-6-8-16(22(25)23-21)20(15)19(13)14/h1-10H,(H,23,24,25)
InChIKeyHSNHBMICYHZVGD-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.52
Rot. Bonds

About 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione

17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione (PubChem CID 129177715) has the molecular formula C22H11NO2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione.

Molecular Properties

Compound Name17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
PubChem CID129177715
Molecular FormulaC22H11NO2
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
SMILESO=C1NC(=O)c2ccc3c4c(ccc1c24)-c1cc2ccccc2cc1-3
InChIInChI=1S/C22H11NO2/c24-21-15-7-5-13-17-9-11-3-1-2-4-12(11)10-18(17)14-6-8-16(22(25)23-21)20(15)19(13)14/h1-10H,(H,23,24,25)
InChIKeyHSNHBMICYHZVGD-UHFFFAOYSA-N
XLogP4.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?
The IUPAC name of 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione (CID 129177715) is 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione.
What is the SMILES notation for 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?
The canonical SMILES for 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione is O=C1NC(=O)c2ccc3c4c(ccc1c24)-c1cc2ccccc2cc1-3.
What is the InChIKey of 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?
The InChIKey is HSNHBMICYHZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11NO2/c24-21-15-7-5-13-17-9-11-3-1-2-4-12(11)10-18(17)14-6-8-16(22(25)23-21)20(15)19(13)14/h1-10H,(H,23,24,25).
What are the key properties of 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?
17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione has a molecular weight of 321.34 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione is sourced from PubChem (CID 129177715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).