13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C22H22BrN5O2 — CID 10647970

IUPAC13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(Br)cc2C(=O)N(C)c2ccc(NCc3ccc(OC)cc3)nc21
InChIInChI=1S/C22H22BrN5O2/c1-4-28-20-17(11-15(23)13-25-20)22(29)27(2)18-9-10-19(26-21(18)28)24-12-14-5-7-16(30-3)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,26)
InChIKeyCHBCHILLPIXMOE-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.61
Rot. Bonds5

About 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 10647970) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID10647970
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(Br)cc2C(=O)N(C)c2ccc(NCc3ccc(OC)cc3)nc21
InChIInChI=1S/C22H22BrN5O2/c1-4-28-20-17(11-15(23)13-25-20)22(29)27(2)18-9-10-19(26-21(18)28)24-12-14-5-7-16(30-3)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,26)
InChIKeyCHBCHILLPIXMOE-UHFFFAOYSA-N
XLogP4.61
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 10647970) is 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(Br)cc2C(=O)N(C)c2ccc(NCc3ccc(OC)cc3)nc21.
What is the InChIKey of 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is CHBCHILLPIXMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-4-28-20-17(11-15(23)13-25-20)22(29)27(2)18-9-10-19(26-21(18)28)24-12-14-5-7-16(30-3)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,24,26).
What are the key properties of 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 468.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-2-ethyl-5-[(4-methoxyphenyl)methylamino]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 10647970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).