17-[(4-fluorophenyl)methyl]-13-hexyl-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

C25H24FN5O — CID 2029111

IUPAC17-[(4-fluorophenyl)methyl]-13-hexyl-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
SMILESCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O/c1-2-3-4-7-14-30-16-27-23-21(25(30)32)22-24(29-20-9-6-5-8-19(20)28-22)31(23)15-17-10-12-18(26)13-11-17/h5-6,8-13,16H,2-4,7,14-15H2,1H3
InChIKeyWDBNCLWKRBHQIE-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.06
Rot. Bonds7

About 17-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 17-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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 CID2029111
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name17-[(4-fluorophenyl)methyl]-13-hexyl-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
SMILESCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1
InChIInChI=1S/C25H24FN5O/c1-2-3-4-7-14-30-16-27-23-21(25(30)32)22-24(29-20-9-6-5-8-19(20)28-22)31(23)15-17-10-12-18(26)13-11-17/h5-6,8-13,16H,2-4,7,14-15H2,1H3
InChIKeyWDBNCLWKRBHQIE-UHFFFAOYSA-N
XLogP5.06
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111) is 17-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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 CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1.
What is the InChIKey of 17-[(4-fluorophenyl)methyl]-13-hexyl-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 WDBNCLWKRBHQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-2-3-4-7-14-30-16-27-23-21(25(30)32)22-24(29-20-9-6-5-8-19(20)28-22)31(23)15-17-10-12-18(26)13-11-17/h5-6,8-13,16H,2-4,7,14-15H2,1H3.
What are the key properties of 17-[(4-fluorophenyl)methyl]-13-hexyl-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-[(4-fluorophenyl)methyl]-13-hexyl-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 429.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).