17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C26H26FN5O — CID 2006449

IUPAC17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(F)c1
InChIInChI=1S/C26H26FN5O/c1-3-4-5-6-9-15-31-17(2)28-24-22(26(31)33)23-25(30-21-14-8-7-13-20(21)29-23)32(24)19-12-10-11-18(27)16-19/h7-8,10-14,16H,3-6,9,15H2,1-2H3
InChIKeyKKRHWCUOOKZTMP-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.70
Rot. Bonds7

About 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2006449) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID2006449
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(F)c1
InChIInChI=1S/C26H26FN5O/c1-3-4-5-6-9-15-31-17(2)28-24-22(26(31)33)23-25(30-21-14-8-7-13-20(21)29-23)32(24)19-12-10-11-18(27)16-19/h7-8,10-14,16H,3-6,9,15H2,1-2H3
InChIKeyKKRHWCUOOKZTMP-UHFFFAOYSA-N
XLogP5.70
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2006449) is 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(F)c1.
What is the InChIKey of 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is KKRHWCUOOKZTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-3-4-5-6-9-15-31-17(2)28-24-22(26(31)33)23-25(30-21-14-8-7-13-20(21)29-23)32(24)19-12-10-11-18(27)16-19/h7-8,10-14,16H,3-6,9,15H2,1-2H3.
What are the key properties of 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 443.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-fluorophenyl)-13-heptyl-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2006449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).