13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

C24H21N5O3 — CID 663568

IUPAC13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H21N5O3/c1-3-14(2)28-13-25-22-20(24(28)30)21-23(27-17-7-5-4-6-16(17)26-21)29(22)15-8-9-18-19(12-15)32-11-10-31-18/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyPJCAJPQOGNGLAB-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.03
Rot. Bonds3

About 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 663568) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 CID663568
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H21N5O3/c1-3-14(2)28-13-25-22-20(24(28)30)21-23(27-17-7-5-4-6-16(17)26-21)29(22)15-8-9-18-19(12-15)32-11-10-31-18/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyPJCAJPQOGNGLAB-UHFFFAOYSA-N
XLogP4.03
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 663568) is 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-c1ccc2c(c1)OCCO2.
What is the InChIKey of 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 PJCAJPQOGNGLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-3-14(2)28-13-25-22-20(24(28)30)21-23(27-17-7-5-4-6-16(17)26-21)29(22)15-8-9-18-19(12-15)32-11-10-31-18/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 427.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-17-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 663568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).