17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one

C25H26F2N4O — CID 11711794

IUPAC17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
SMILESCc1[nH]nc2c1c(=O)n(CCCNCc1ccc(F)c(F)c1)c1cc3c(cc21)CCCC3
InChIInChI=1S/C25H26F2N4O/c1-15-23-24(30-29-15)19-12-17-5-2-3-6-18(17)13-22(19)31(25(23)32)10-4-9-28-14-16-7-8-20(26)21(27)11-16/h7-8,11-13,28H,2-6,9-10,14H2,1H3,(H,29,30)
InChIKeyNRJNYWLKAQQSPR-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.52
Rot. Bonds6

About 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one

17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one (PubChem CID 11711794) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one.

Molecular Properties

Compound Name17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
PubChem CID11711794
Molecular FormulaC25H26F2N4O
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one
SMILESCc1[nH]nc2c1c(=O)n(CCCNCc1ccc(F)c(F)c1)c1cc3c(cc21)CCCC3
InChIInChI=1S/C25H26F2N4O/c1-15-23-24(30-29-15)19-12-17-5-2-3-6-18(17)13-22(19)31(25(23)32)10-4-9-28-14-16-7-8-20(26)21(27)11-16/h7-8,11-13,28H,2-6,9-10,14H2,1H3,(H,29,30)
InChIKeyNRJNYWLKAQQSPR-UHFFFAOYSA-N
XLogP4.52
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-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 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
The IUPAC name of 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one (CID 11711794) is 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one.
What is the SMILES notation for 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
The canonical SMILES for 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one is Cc1[nH]nc2c1c(=O)n(CCCNCc1ccc(F)c(F)c1)c1cc3c(cc21)CCCC3.
What is the InChIKey of 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
The InChIKey is NRJNYWLKAQQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-15-23-24(30-29-15)19-12-17-5-2-3-6-18(17)13-22(19)31(25(23)32)10-4-9-28-14-16-7-8-20(26)21(27)11-16/h7-8,11-13,28H,2-6,9-10,14H2,1H3,(H,29,30).
What are the key properties of 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one?
17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one has a molecular weight of 436.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-[(3,4-difluorophenyl)methylamino]propyl]-14-methyl-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11,14-pentaen-16-one is sourced from PubChem (CID 11711794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).