4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one

C18H12ClN5O — CID 14809222

IUPAC4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one
SMILESCn1ncc2cc3c(cc21)ncc1c(=O)n(-c2ccc(Cl)cc2)[nH]c13
InChIInChI=1S/C18H12ClN5O/c1-23-16-7-15-13(6-10(16)8-21-23)17-14(9-20-15)18(25)24(22-17)12-4-2-11(19)3-5-12/h2-9,22H,1H3
InChIKeyLAXFXRAJDAWLMA-UHFFFAOYSA-N
MW349.78 g/mol
LogP3.41
Rot. Bonds1

About 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one

4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one (PubChem CID 14809222) has the molecular formula C18H12ClN5O and a molecular weight of 349.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one
PubChem CID14809222
Molecular FormulaC18H12ClN5O
Molecular Weight349.78 g/mol
Exact Mass349.07
IUPAC Name4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one
SMILESCn1ncc2cc3c(cc21)ncc1c(=O)n(-c2ccc(Cl)cc2)[nH]c13
InChIInChI=1S/C18H12ClN5O/c1-23-16-7-15-13(6-10(16)8-21-23)17-14(9-20-15)18(25)24(22-17)12-4-2-11(19)3-5-12/h2-9,22H,1H3
InChIKeyLAXFXRAJDAWLMA-UHFFFAOYSA-N
XLogP3.41
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one?
The IUPAC name of 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one (CID 14809222) is 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one is Cn1ncc2cc3c(cc21)ncc1c(=O)n(-c2ccc(Cl)cc2)[nH]c13.
What is the InChIKey of 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one?
The InChIKey is LAXFXRAJDAWLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O/c1-23-16-7-15-13(6-10(16)8-21-23)17-14(9-20-15)18(25)24(22-17)12-4-2-11(19)3-5-12/h2-9,22H,1H3.
What are the key properties of 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one?
4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one has a molecular weight of 349.78 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one is sourced from PubChem (CID 14809222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).