15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C21H11BrF2N2O2 — CID 25218117

IUPAC15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3cc(Br)ccc3n(Cc3cc(F)ccc3F)c12
InChIInChI=1S/C21H11BrF2N2O2/c22-12-3-6-17-15(9-12)18-14-2-1-7-25-20(14)28-21(27)19(18)26(17)10-11-8-13(23)4-5-16(11)24/h1-9H,10H2
InChIKeyYHYOEODMZPFOSE-UHFFFAOYSA-N
MW441.23 g/mol
LogP5.38
Rot. Bonds2

About 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25218117) has the molecular formula C21H11BrF2N2O2 and a molecular weight of 441.23 g/mol. Its IUPAC name is 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25218117
Molecular FormulaC21H11BrF2N2O2
Molecular Weight441.23 g/mol
Exact Mass440.00
IUPAC Name15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3cc(Br)ccc3n(Cc3cc(F)ccc3F)c12
InChIInChI=1S/C21H11BrF2N2O2/c22-12-3-6-17-15(9-12)18-14-2-1-7-25-20(14)28-21(27)19(18)26(17)10-11-8-13(23)4-5-16(11)24/h1-9H,10H2
InChIKeyYHYOEODMZPFOSE-UHFFFAOYSA-N
XLogP5.38
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.23
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25218117) is 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is O=c1oc2ncccc2c2c3cc(Br)ccc3n(Cc3cc(F)ccc3F)c12.
What is the InChIKey of 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is YHYOEODMZPFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrF2N2O2/c22-12-3-6-17-15(9-12)18-14-2-1-7-25-20(14)28-21(27)19(18)26(17)10-11-8-13(23)4-5-16(11)24/h1-9H,10H2.
What are the key properties of 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 441.23 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25218117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).