13-butan-2-yl-17-(2-fluorophenyl)-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

C22H18FN5O — CID 4688727

IUPAC13-butan-2-yl-17-(2-fluorophenyl)-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
SMILESCCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1F
InChIInChI=1S/C22H18FN5O/c1-3-13(2)27-12-24-20-18(22(27)29)19-21(26-16-10-6-5-9-15(16)25-19)28(20)17-11-7-4-8-14(17)23/h4-13H,3H2,1-2H3
InChIKeyUSINAIXLXQPXMV-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.39
Rot. Bonds3

About 13-butan-2-yl-17-(2-fluorophenyl)-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

13-butan-2-yl-17-(2-fluorophenyl)-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 4688727) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 13-butan-2-yl-17-(2-fluorophenyl)-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 Name13-butan-2-yl-17-(2-fluorophenyl)-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 CID4688727
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name13-butan-2-yl-17-(2-fluorophenyl)-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
SMILESCCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1F
InChIInChI=1S/C22H18FN5O/c1-3-13(2)27-12-24-20-18(22(27)29)19-21(26-16-10-6-5-9-15(16)25-19)28(20)17-11-7-4-8-14(17)23/h4-13H,3H2,1-2H3
InChIKeyUSINAIXLXQPXMV-UHFFFAOYSA-N
XLogP4.39
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-butan-2-yl-17-(2-fluorophenyl)-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 13-butan-2-yl-17-(2-fluorophenyl)-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 13-butan-2-yl-17-(2-fluorophenyl)-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 4688727) is 13-butan-2-yl-17-(2-fluorophenyl)-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 13-butan-2-yl-17-(2-fluorophenyl)-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 13-butan-2-yl-17-(2-fluorophenyl)-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 CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1F.
What is the InChIKey of 13-butan-2-yl-17-(2-fluorophenyl)-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 USINAIXLXQPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-3-13(2)27-12-24-20-18(22(27)29)19-21(26-16-10-6-5-9-15(16)25-19)28(20)17-11-7-4-8-14(17)23/h4-13H,3H2,1-2H3.
What are the key properties of 13-butan-2-yl-17-(2-fluorophenyl)-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?
13-butan-2-yl-17-(2-fluorophenyl)-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 387.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-17-(2-fluorophenyl)-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 4688727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).