17-[3-[(4-fluorophenyl)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

C25H27FN4O — CID 11589793

IUPAC17-[3-[(4-fluorophenyl)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)cc1)c1cc3c(cc21)CCCC3
InChIInChI=1S/C25H27FN4O/c1-16-23-24(29-28-16)21-13-18-5-2-3-6-19(18)14-22(21)30(25(23)31)12-4-11-27-15-17-7-9-20(26)10-8-17/h7-10,13-14,27H,2-6,11-12,15H2,1H3,(H,28,29)
InChIKeyCUMCEGVDNTVYTB-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.38
Rot. Bonds6

About 17-[3-[(4-fluorophenyl)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-[(4-fluorophenyl)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 11589793) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 17-[3-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID11589793
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name17-[3-[(4-fluorophenyl)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)cc1)c1cc3c(cc21)CCCC3
InChIInChI=1S/C25H27FN4O/c1-16-23-24(29-28-16)21-13-18-5-2-3-6-19(18)14-22(21)30(25(23)31)12-4-11-27-15-17-7-9-20(26)10-8-17/h7-10,13-14,27H,2-6,11-12,15H2,1H3,(H,28,29)
InChIKeyCUMCEGVDNTVYTB-UHFFFAOYSA-N
XLogP4.38
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[3-[(4-fluorophenyl)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

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Frequently Asked Questions

What is the IUPAC name of 17-[3-[(4-fluorophenyl)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-[(4-fluorophenyl)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 11589793) is 17-[3-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)cc1)c1cc3c(cc21)CCCC3.
What is the InChIKey of 17-[3-[(4-fluorophenyl)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 CUMCEGVDNTVYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-16-23-24(29-28-16)21-13-18-5-2-3-6-19(18)14-22(21)30(25(23)31)12-4-11-27-15-17-7-9-20(26)10-8-17/h7-10,13-14,27H,2-6,11-12,15H2,1H3,(H,28,29).
What are the key properties of 17-[3-[(4-fluorophenyl)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-[(4-fluorophenyl)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 418.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-[(4-fluorophenyl)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 11589793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).