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

C17H18FIN2 — CID 18992231

IUPAC5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
SMILESFc1cc(I)cc2c1CN1C(=N2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18FIN2/c18-15-6-12(19)7-16-14(15)8-21-13-4-9-1-10(5-13)3-11(2-9)17(21)20-16/h6-7,9-11,13H,1-5,8H2
InChIKeyTUUIHMFQJQDMOE-UHFFFAOYSA-N
MW396.25 g/mol
LogP4.48
Rot. Bonds

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

5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene (PubChem CID 18992231) has the molecular formula C17H18FIN2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene.

Molecular Properties

Compound Name5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
PubChem CID18992231
Molecular FormulaC17H18FIN2
Molecular Weight396.25 g/mol
Exact Mass396.05
IUPAC Name5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
SMILESFc1cc(I)cc2c1CN1C(=N2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18FIN2/c18-15-6-12(19)7-16-14(15)8-21-13-4-9-1-10(5-13)3-11(2-9)17(21)20-16/h6-7,9-11,13H,1-5,8H2
InChIKeyTUUIHMFQJQDMOE-UHFFFAOYSA-N
XLogP4.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
The IUPAC name of 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) is 5-fluoro-7-iodo-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 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
The canonical SMILES for 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene is Fc1cc(I)cc2c1CN1C(=N2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
The InChIKey is TUUIHMFQJQDMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN2/c18-15-6-12(19)7-16-14(15)8-21-13-4-9-1-10(5-13)3-11(2-9)17(21)20-16/h6-7,9-11,13H,1-5,8H2.
What are the key properties of 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene?
5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene has a molecular weight of 396.25 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-iodo-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene is sourced from PubChem (CID 18992231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).