4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione

C36H37BrN6O8 — CID 163612750

IUPAC4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)c(Br)cn2N2CCOCCN1C2.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CCOCCN1C2
InChIInChI=1S/C18H18BrN3O4.C18H19N3O4/c19-14-10-22-15(18(24)20-6-8-25-9-7-21(22)12-20)17(16(14)23)26-11-13-4-2-1-3-5-13;22-15-6-7-21-16(17(15)25-12-14-4-2-1-3-5-14)18(23)19-8-10-24-11-9-20(21)13-19/h1-5,10H,6-9,11-12H2;1-7H,8-13H2
InChIKeyHHIMQKJGOSQLTN-UHFFFAOYSA-N
MW761.63 g/mol
LogP2.38
Rot. Bonds6

About 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione

4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione (PubChem CID 163612750) has the molecular formula C36H37BrN6O8 and a molecular weight of 761.63 g/mol. Its IUPAC name is 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione.

Molecular Properties

Compound Name4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione
PubChem CID163612750
Molecular FormulaC36H37BrN6O8
Molecular Weight761.63 g/mol
Exact Mass760.19
IUPAC Name4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)c(Br)cn2N2CCOCCN1C2.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CCOCCN1C2
InChIInChI=1S/C18H18BrN3O4.C18H19N3O4/c19-14-10-22-15(18(24)20-6-8-25-9-7-21(22)12-20)17(16(14)23)26-11-13-4-2-1-3-5-13;22-15-6-7-21-16(17(15)25-12-14-4-2-1-3-5-14)18(23)19-8-10-24-11-9-20(21)13-19/h1-5,10H,6-9,11-12H2;1-7H,8-13H2
InChIKeyHHIMQKJGOSQLTN-UHFFFAOYSA-N
XLogP2.38
TPSA128.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.63
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 163897679
1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368390
(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
CID 164741391
(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
CID 164741366
(3R)-11-phenylmethoxy-5-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163595400
7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
CID 164741417
(11Z)-7-chloro-2-phenyl-17-phenylmethoxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 148855112
18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione
CID 164741424
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543268
(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione
CID 164741432
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159778
(3R)-10-phenylmethoxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 58015337

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
The IUPAC name of 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione (CID 163612750) is 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione.
What is the SMILES notation for 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
The canonical SMILES for 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione is O=C1c2c(OCc3ccccc3)c(=O)c(Br)cn2N2CCOCCN1C2.O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CCOCCN1C2.
What is the InChIKey of 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
The InChIKey is HHIMQKJGOSQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4.C18H19N3O4/c19-14-10-22-15(18(24)20-6-8-25-9-7-21(22)12-20)17(16(14)23)26-11-13-4-2-1-3-5-13;22-15-6-7-21-16(17(15)25-12-14-4-2-1-3-5-14)18(23)19-8-10-24-11-9-20(21)13-19/h1-5,10H,6-9,11-12H2;1-7H,8-13H2.
What are the key properties of 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione?
4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione has a molecular weight of 761.63 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione;6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-5,8-dione is sourced from PubChem (CID 163612750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).