18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one

C21H13BrN2O2 — CID 3884035

IUPAC18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
SMILESO=c1[nH]cnc2c1C(c1ccc(Br)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C21H13BrN2O2/c22-14-8-5-13(6-9-14)17-18-15-4-2-1-3-12(15)7-10-16(18)26-21-19(17)20(25)23-11-24-21/h1-11,17H,(H,23,24,25)
InChIKeyIUYNBWGZMQYIMO-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.97
Rot. Bonds1

About 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one

18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one (PubChem CID 3884035) has the molecular formula C21H13BrN2O2 and a molecular weight of 405.25 g/mol. Its IUPAC name is 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one.

Molecular Properties

Compound Name18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
PubChem CID3884035
Molecular FormulaC21H13BrN2O2
Molecular Weight405.25 g/mol
Exact Mass404.02
IUPAC Name18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
SMILESO=c1[nH]cnc2c1C(c1ccc(Br)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C21H13BrN2O2/c22-14-8-5-13(6-9-14)17-18-15-4-2-1-3-12(15)7-10-16(18)26-21-19(17)20(25)23-11-24-21/h1-11,17H,(H,23,24,25)
InChIKeyIUYNBWGZMQYIMO-UHFFFAOYSA-N
XLogP4.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
The IUPAC name of 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one (CID 3884035) is 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one.
What is the SMILES notation for 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
The canonical SMILES for 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one is O=c1[nH]cnc2c1C(c1ccc(Br)cc1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
The InChIKey is IUYNBWGZMQYIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O2/c22-14-8-5-13(6-9-14)17-18-15-4-2-1-3-12(15)7-10-16(18)26-21-19(17)20(25)23-11-24-21/h1-11,17H,(H,23,24,25).
What are the key properties of 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one has a molecular weight of 405.25 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one is sourced from PubChem (CID 3884035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).