17-(3-bromophenyl)-13-butan-2-yl-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

C23H20BrN5O — CID 3664259

IUPAC17-(3-bromophenyl)-13-butan-2-yl-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
SMILESCCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1
InChIInChI=1S/C23H20BrN5O/c1-4-13(2)28-14(3)25-21-19(23(28)30)20-22(27-18-11-6-5-10-17(18)26-20)29(21)16-9-7-8-15(24)12-16/h5-13H,4H2,1-3H3
InChIKeyIYDAEBCASWOHIX-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.33
Rot. Bonds3

About 17-(3-bromophenyl)-13-butan-2-yl-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-bromophenyl)-13-butan-2-yl-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 3664259) has the molecular formula C23H20BrN5O and a molecular weight of 462.35 g/mol. Its IUPAC name is 17-(3-bromophenyl)-13-butan-2-yl-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-bromophenyl)-13-butan-2-yl-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 CID3664259
Molecular FormulaC23H20BrN5O
Molecular Weight462.35 g/mol
Exact Mass461.09
IUPAC Name17-(3-bromophenyl)-13-butan-2-yl-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
SMILESCCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1
InChIInChI=1S/C23H20BrN5O/c1-4-13(2)28-14(3)25-21-19(23(28)30)20-22(27-18-11-6-5-10-17(18)26-20)29(21)16-9-7-8-15(24)12-16/h5-13H,4H2,1-3H3
InChIKeyIYDAEBCASWOHIX-UHFFFAOYSA-N
XLogP5.33
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(3-bromophenyl)-13-butan-2-yl-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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Related Compounds

13-butan-2-yl-17-(3,5-dimethylphenyl)-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 3820302
13-[(2S)-butan-2-yl]-17-(4-ethoxyphenyl)-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 2022147
methyl 4-(13-butan-2-yl-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl)benzoate
CID 3848810
propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
CID 2023601
propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
CID 2023602
13-butan-2-yl-17-hexyl-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 4262724
14-methyl-17-phenyl-13-propyl-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 3292482
propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
CID 40589219
13-[(2R)-butan-2-yl]-14-methyl-17-[[(2R)-oxolan-2-yl]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 2011641
14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 3827191
17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-propyl-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 2004499
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

Frequently Asked Questions

What is the IUPAC name of 17-(3-bromophenyl)-13-butan-2-yl-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-bromophenyl)-13-butan-2-yl-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 3664259) is 17-(3-bromophenyl)-13-butan-2-yl-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-bromophenyl)-13-butan-2-yl-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-bromophenyl)-13-butan-2-yl-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 CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1.
What is the InChIKey of 17-(3-bromophenyl)-13-butan-2-yl-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 IYDAEBCASWOHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O/c1-4-13(2)28-14(3)25-21-19(23(28)30)20-22(27-18-11-6-5-10-17(18)26-20)29(21)16-9-7-8-15(24)12-16/h5-13H,4H2,1-3H3.
What are the key properties of 17-(3-bromophenyl)-13-butan-2-yl-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-bromophenyl)-13-butan-2-yl-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 462.35 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-bromophenyl)-13-butan-2-yl-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 3664259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).