5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine

C17H17BrFN3 — CID 18992269

IUPAC5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine
SMILES[H]/N=c1/c2c(Br)cc(F)cc2nc2n1C1CC3CC(CC2C3)C1
InChIInChI=1S/C17H17BrFN3/c18-13-6-11(19)7-14-15(13)16(20)22-12-4-8-1-9(5-12)3-10(2-8)17(22)21-14/h6-10,12,20H,1-5H2/b20-16-
InChIKeyBOZGJGBVBKXJNY-SILNSSARSA-N
MW362.25 g/mol
LogP4.27
Rot. Bonds

About 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine

5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine (PubChem CID 18992269) has the molecular formula C17H17BrFN3 and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine.

Molecular Properties

Compound Name5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine
PubChem CID18992269
Molecular FormulaC17H17BrFN3
Molecular Weight362.25 g/mol
Exact Mass361.06
IUPAC Name5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine
SMILES[H]/N=c1/c2c(Br)cc(F)cc2nc2n1C1CC3CC(CC2C3)C1
InChIInChI=1S/C17H17BrFN3/c18-13-6-11(19)7-14-15(13)16(20)22-12-4-8-1-9(5-12)3-10(2-8)17(22)21-14/h6-10,12,20H,1-5H2/b20-16-
InChIKeyBOZGJGBVBKXJNY-SILNSSARSA-N
XLogP4.27
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine?
The IUPAC name of 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine (CID 18992269) is 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine.
What is the SMILES notation for 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine?
The canonical SMILES for 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine is [H]/N=c1/c2c(Br)cc(F)cc2nc2n1C1CC3CC(CC2C3)C1.
What is the InChIKey of 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine?
The InChIKey is BOZGJGBVBKXJNY-SILNSSARSA-N. The full InChI is InChI=1S/C17H17BrFN3/c18-13-6-11(19)7-14-15(13)16(20)22-12-4-8-1-9(5-12)3-10(2-8)17(22)21-14/h6-10,12,20H,1-5H2/b20-16-.
What are the key properties of 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine?
5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine has a molecular weight of 362.25 g/mol, XLogP of 4.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine is sourced from PubChem (CID 18992269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).