4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one

C25H15NO — CID 163656263

IUPAC4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one
SMILESO=c1[nH]ccc2c3ccccc3c3c4ccccc4c4ccccc4c3c12
InChIInChI=1S/C25H15NO/c27-25-24-21(13-14-26-25)17-9-3-5-11-19(17)22-18-10-4-1-7-15(18)16-8-2-6-12-20(16)23(22)24/h1-14H,(H,26,27)
InChIKeyIQMHRVDAFFPRIY-UHFFFAOYSA-N
MW345.40 g/mol
LogP6.14
Rot. Bonds

About 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one

4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one (PubChem CID 163656263) has the molecular formula C25H15NO and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one.

Molecular Properties

Compound Name4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one
PubChem CID163656263
Molecular FormulaC25H15NO
Molecular Weight345.40 g/mol
Exact Mass345.12
IUPAC Name4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one
SMILESO=c1[nH]ccc2c3ccccc3c3c4ccccc4c4ccccc4c3c12
InChIInChI=1S/C25H15NO/c27-25-24-21(13-14-26-25)17-9-3-5-11-19(17)22-18-10-4-1-7-15(18)16-8-2-6-12-20(16)23(22)24/h1-14H,(H,26,27)
InChIKeyIQMHRVDAFFPRIY-UHFFFAOYSA-N
XLogP6.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one?
The IUPAC name of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one (CID 163656263) is 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one.
What is the SMILES notation for 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one?
The canonical SMILES for 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one is O=c1[nH]ccc2c3ccccc3c3c4ccccc4c4ccccc4c3c12.
What is the InChIKey of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one?
The InChIKey is IQMHRVDAFFPRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO/c27-25-24-21(13-14-26-25)17-9-3-5-11-19(17)22-18-10-4-1-7-15(18)16-8-2-6-12-20(16)23(22)24/h1-14H,(H,26,27).
What are the key properties of 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one?
4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one has a molecular weight of 345.40 g/mol, XLogP of 6.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),5,8,10,12,15,17,19,21,23,25-dodecaen-3-one is sourced from PubChem (CID 163656263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).