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

C17H18BrFN2 — CID 18992240

IUPAC7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
SMILESFc1cc(Br)cc2c1CN1C(=N2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18BrFN2/c18-12-6-15(19)14-8-21-13-4-9-1-10(5-13)3-11(2-9)17(21)20-16(14)7-12/h6-7,9-11,13H,1-5,8H2
InChIKeyPJTYPPSJNJMOMO-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.64
Rot. Bonds

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

7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene (PubChem CID 18992240) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene.

Molecular Properties

Compound Name7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
PubChem CID18992240
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC Name7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
SMILESFc1cc(Br)cc2c1CN1C(=N2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18BrFN2/c18-12-6-15(19)14-8-21-13-4-9-1-10(5-13)3-11(2-9)17(21)20-16(14)7-12/h6-7,9-11,13H,1-5,8H2
InChIKeyPJTYPPSJNJMOMO-UHFFFAOYSA-N
XLogP4.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
CID 18992231
7-Fluoro-5-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine
CID 18992264
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
3-bromo-1-fluoro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992289
7-Fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
CID 18992331
6-(Trifluoromethyl)-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
CID 18992336
7-Fluoro-5-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
CID 18992426
7-Bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine
CID 18992592
5-Fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraen-3-imine
CID 18992593
5-Fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
CID 18992656
3-Bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992735
1-Bromo-3-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992740

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
The IUPAC name of 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene (CID 18992240) is 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene.
What is the SMILES notation for 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
The canonical SMILES for 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene is Fc1cc(Br)cc2c1CN1C(=N2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
The InChIKey is PJTYPPSJNJMOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c18-12-6-15(19)14-8-21-13-4-9-1-10(5-13)3-11(2-9)17(21)20-16(14)7-12/h6-7,9-11,13H,1-5,8H2.
What are the key properties of 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene has a molecular weight of 349.25 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene is sourced from PubChem (CID 18992240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).