methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate

C24H22BrN3O3 — CID 122686569

IUPACmethyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ncc(Br)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C24H22BrN3O3/c1-30-24(29)17-11-19-21-20(12-18(25)14-26-21)28(23(19)27-13-17)22(15-5-3-2-4-6-15)16-7-9-31-10-8-16/h2-6,11-14,16,22H,7-10H2,1H3
InChIKeyJGNKPJAMALODQE-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.15
Rot. Bonds4

About methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate

methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate (PubChem CID 122686569) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
PubChem CID122686569
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Namemethyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ncc(Br)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C24H22BrN3O3/c1-30-24(29)17-11-19-21-20(12-18(25)14-26-21)28(23(19)27-13-17)22(15-5-3-2-4-6-15)16-7-9-31-10-8-16/h2-6,11-14,16,22H,7-10H2,1H3
InChIKeyJGNKPJAMALODQE-UHFFFAOYSA-N
XLogP5.15
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate with MolForge

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Related Compounds

methyl 10-bromo-5-fluoro-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662264
methyl 10-bromo-5-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662298
methyl 5-bromo-13-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122687323
methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688412
methyl 3-(3-methyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196643
3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196415
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
13-bromo-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702258
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
CID 122689843
10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 155662217
methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688435

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
The IUPAC name of methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate (CID 122686569) is methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate.
What is the SMILES notation for methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
The canonical SMILES for methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate is COC(=O)c1cnc2c(c1)c1ncc(Br)cc1n2C(c1ccccc1)C1CCOCC1.
What is the InChIKey of methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
The InChIKey is JGNKPJAMALODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-30-24(29)17-11-19-21-20(12-18(25)14-26-21)28(23(19)27-13-17)22(15-5-3-2-4-6-15)16-7-9-31-10-8-16/h2-6,11-14,16,22H,7-10H2,1H3.
What are the key properties of methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate has a molecular weight of 480.36 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 122686569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).