15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene

C19H12BrFN4 — CID 129314196

IUPAC15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene
SMILESFc1ccc(-c2cc3n(c2)Cc2cc(Br)ccc2-n2cnnc2-3)cc1
InChIInChI=1S/C19H12BrFN4/c20-15-3-6-17-14(7-15)10-24-9-13(12-1-4-16(21)5-2-12)8-18(24)19-23-22-11-25(17)19/h1-9,11H,10H2
InChIKeyPBMDRGOCEKJUJW-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.67
Rot. Bonds1

About 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene

15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene (PubChem CID 129314196) has the molecular formula C19H12BrFN4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene
PubChem CID129314196
Molecular FormulaC19H12BrFN4
Molecular Weight395.24 g/mol
Exact Mass394.02
IUPAC Name15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene
SMILESFc1ccc(-c2cc3n(c2)Cc2cc(Br)ccc2-n2cnnc2-3)cc1
InChIInChI=1S/C19H12BrFN4/c20-15-3-6-17-14(7-15)10-24-9-13(12-1-4-16(21)5-2-12)8-18(24)19-23-22-11-25(17)19/h1-9,11H,10H2
InChIKeyPBMDRGOCEKJUJW-UHFFFAOYSA-N
XLogP4.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene?
The IUPAC name of 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene (CID 129314196) is 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene.
What is the SMILES notation for 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene?
The canonical SMILES for 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene is Fc1ccc(-c2cc3n(c2)Cc2cc(Br)ccc2-n2cnnc2-3)cc1.
What is the InChIKey of 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene?
The InChIKey is PBMDRGOCEKJUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN4/c20-15-3-6-17-14(7-15)10-24-9-13(12-1-4-16(21)5-2-12)8-18(24)19-23-22-11-25(17)19/h1-9,11H,10H2.
What are the key properties of 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene?
15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene has a molecular weight of 395.24 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene is sourced from PubChem (CID 129314196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).