5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one

C18H10ClN5O — CID 139236333

IUPAC5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one
SMILESO=c1c2cc3ccc(Cl)cc3nc2nc2[nH]nc(-c3ccccc3)n12
InChIInChI=1S/C18H10ClN5O/c19-12-7-6-11-8-13-15(20-14(11)9-12)21-18-23-22-16(24(18)17(13)25)10-4-2-1-3-5-10/h1-9H,(H,20,21,23)
InChIKeyPZGBPJNYZQIQJA-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.44
Rot. Bonds1

About 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one

5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one (PubChem CID 139236333) has the molecular formula C18H10ClN5O and a molecular weight of 347.77 g/mol. Its IUPAC name is 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one.

Molecular Properties

Compound Name5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one
PubChem CID139236333
Molecular FormulaC18H10ClN5O
Molecular Weight347.77 g/mol
Exact Mass347.06
IUPAC Name5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one
SMILESO=c1c2cc3ccc(Cl)cc3nc2nc2[nH]nc(-c3ccccc3)n12
InChIInChI=1S/C18H10ClN5O/c19-12-7-6-11-8-13-15(20-14(11)9-12)21-18-23-22-16(24(18)17(13)25)10-4-2-1-3-5-10/h1-9H,(H,20,21,23)
InChIKeyPZGBPJNYZQIQJA-UHFFFAOYSA-N
XLogP3.44
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
The IUPAC name of 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one (CID 139236333) is 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one.
What is the SMILES notation for 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
The canonical SMILES for 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one is O=c1c2cc3ccc(Cl)cc3nc2nc2[nH]nc(-c3ccccc3)n12.
What is the InChIKey of 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
The InChIKey is PZGBPJNYZQIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN5O/c19-12-7-6-11-8-13-15(20-14(11)9-12)21-18-23-22-16(24(18)17(13)25)10-4-2-1-3-5-10/h1-9H,(H,20,21,23).
What are the key properties of 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one?
5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one has a molecular weight of 347.77 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-phenyl-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,16-heptaen-11-one is sourced from PubChem (CID 139236333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).