11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one

C25H15N3O — CID 54608995

IUPAC11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
SMILESCc1ccc(-c2cc3c4c(nc5ccccc53)C(=O)c3cccnc3-c4n2)cc1
InChIInChI=1S/C25H15N3O/c1-14-8-10-15(11-9-14)20-13-18-16-5-2-3-7-19(16)27-24-21(18)23(28-20)22-17(25(24)29)6-4-12-26-22/h2-13H,1H3
InChIKeyLVQTTZXQIGFSMZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.36
Rot. Bonds1

About 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one

11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one (PubChem CID 54608995) has the molecular formula C25H15N3O and a molecular weight of 373.42 g/mol. Its IUPAC name is 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one.

Molecular Properties

Compound Name11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
PubChem CID54608995
Molecular FormulaC25H15N3O
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
SMILESCc1ccc(-c2cc3c4c(nc5ccccc53)C(=O)c3cccnc3-c4n2)cc1
InChIInChI=1S/C25H15N3O/c1-14-8-10-15(11-9-14)20-13-18-16-5-2-3-7-19(16)27-24-21(18)23(28-20)22-17(25(24)29)6-4-12-26-22/h2-13H,1H3
InChIKeyLVQTTZXQIGFSMZ-UHFFFAOYSA-N
XLogP5.36
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
The IUPAC name of 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one (CID 54608995) is 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one.
What is the SMILES notation for 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
The canonical SMILES for 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one is Cc1ccc(-c2cc3c4c(nc5ccccc53)C(=O)c3cccnc3-c4n2)cc1.
What is the InChIKey of 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
The InChIKey is LVQTTZXQIGFSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O/c1-14-8-10-15(11-9-14)20-13-18-16-5-2-3-7-19(16)27-24-21(18)23(28-20)22-17(25(24)29)6-4-12-26-22/h2-13H,1H3.
What are the key properties of 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one has a molecular weight of 373.42 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one is sourced from PubChem (CID 54608995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).