4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one

C18H15N5O2 — CID 45379714

IUPAC4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIInChI=1S/C18H15N5O2/c1-25-13-4-2-12(3-5-13)21-18-20-9-11-8-16(24)22-15-6-7-19-10-14(15)17(11)23-18/h2-7,9-10H,8H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyVFARZUBCMCBSIY-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.79
Rot. Bonds3

About 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one

4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one (PubChem CID 45379714) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
PubChem CID45379714
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1
InChIInChI=1S/C18H15N5O2/c1-25-13-4-2-12(3-5-13)21-18-20-9-11-8-16(24)22-15-6-7-19-10-14(15)17(11)23-18/h2-7,9-10H,8H2,1H3,(H,22,24)(H,20,21,23)
InChIKeyVFARZUBCMCBSIY-UHFFFAOYSA-N
XLogP2.79
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-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 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
The IUPAC name of 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one (CID 45379714) is 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one.
What is the SMILES notation for 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
The canonical SMILES for 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one is COc1ccc(Nc2ncc3c(n2)-c2cnccc2NC(=O)C3)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
The InChIKey is VFARZUBCMCBSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-25-13-4-2-12(3-5-13)21-18-20-9-11-8-16(24)22-15-6-7-19-10-14(15)17(11)23-18/h2-7,9-10H,8H2,1H3,(H,22,24)(H,20,21,23).
What are the key properties of 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one?
4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one has a molecular weight of 333.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one is sourced from PubChem (CID 45379714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).