17-[3-[(2-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 11567922

IUPAC17-[3-[(2-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(CCCNCc1ccccc1F)c1cc3c(cc21)CCCC3
InChIInChI=1S/C25H27FN4O/c1-16-23-24(29-28-16)20-13-17-7-2-3-8-18(17)14-22(20)30(25(23)31)12-6-11-27-15-19-9-4-5-10-21(19)26/h4-5,9-10,13-14,27H,2-3,6-8,11-12,15H2,1H3,(H,28,29)
InChIKeyOHEVNCMRQILIQS-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.38
Rot. Bonds6

About 17-[3-[(2-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-[(2-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 11567922) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 17-[3-[(2-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-[(2-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 CID11567922
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name17-[3-[(2-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(CCCNCc1ccccc1F)c1cc3c(cc21)CCCC3
InChIInChI=1S/C25H27FN4O/c1-16-23-24(29-28-16)20-13-17-7-2-3-8-18(17)14-22(20)30(25(23)31)12-6-11-27-15-19-9-4-5-10-21(19)26/h4-5,9-10,13-14,27H,2-3,6-8,11-12,15H2,1H3,(H,28,29)
InChIKeyOHEVNCMRQILIQS-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-[(2-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-[(2-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-[(2-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 11567922) is 17-[3-[(2-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-[(2-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-[(2-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(CCCNCc1ccccc1F)c1cc3c(cc21)CCCC3.
What is the InChIKey of 17-[3-[(2-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 OHEVNCMRQILIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-16-23-24(29-28-16)20-13-17-7-2-3-8-18(17)14-22(20)30(25(23)31)12-6-11-27-15-19-9-4-5-10-21(19)26/h4-5,9-10,13-14,27H,2-3,6-8,11-12,15H2,1H3,(H,28,29).
What are the key properties of 17-[3-[(2-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-[(2-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-[(2-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 11567922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).