20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one

C18H9ClN4O — CID 134914651

IUPAC20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one
SMILESO=c1[nH]nc2nc3c4ccccc4c4ccccc4c3nc2c1Cl
InChIInChI=1S/C18H9ClN4O/c19-13-16-17(22-23-18(13)24)21-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14(15)20-16/h1-8H,(H,23,24)
InChIKeyPILYZTCGOXFECQ-UHFFFAOYSA-N
MW332.75 g/mol
LogP3.83
Rot. Bonds

About 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one

20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one (PubChem CID 134914651) has the molecular formula C18H9ClN4O and a molecular weight of 332.75 g/mol. Its IUPAC name is 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one.

Molecular Properties

Compound Name20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one
PubChem CID134914651
Molecular FormulaC18H9ClN4O
Molecular Weight332.75 g/mol
Exact Mass332.05
IUPAC Name20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one
SMILESO=c1[nH]nc2nc3c4ccccc4c4ccccc4c3nc2c1Cl
InChIInChI=1S/C18H9ClN4O/c19-13-16-17(22-23-18(13)24)21-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14(15)20-16/h1-8H,(H,23,24)
InChIKeyPILYZTCGOXFECQ-UHFFFAOYSA-N
XLogP3.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one?
The IUPAC name of 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one (CID 134914651) is 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one.
What is the SMILES notation for 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one?
The canonical SMILES for 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one is O=c1[nH]nc2nc3c4ccccc4c4ccccc4c3nc2c1Cl.
What is the InChIKey of 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one?
The InChIKey is PILYZTCGOXFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClN4O/c19-13-16-17(22-23-18(13)24)21-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14(15)20-16/h1-8H,(H,23,24).
What are the key properties of 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one?
20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one has a molecular weight of 332.75 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-15,17,18,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-19-one is sourced from PubChem (CID 134914651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).