16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene

C23H25FN4 — CID 90774204

IUPAC16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
SMILESCCCC1(c2nc3c([nH]2)-c2ccc(F)cc2Nc2ncccc2-3)CCCCC1
InChIInChI=1S/C23H25FN4/c1-2-10-23(11-4-3-5-12-23)22-27-19-16-9-8-15(24)14-18(16)26-21-17(20(19)28-22)7-6-13-25-21/h6-9,13-14H,2-5,10-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyPYHBKSKYCDAKRD-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.34
Rot. Bonds3

About 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene

16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene (PubChem CID 90774204) has the molecular formula C23H25FN4 and a molecular weight of 376.48 g/mol. Its IUPAC name is 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
PubChem CID90774204
Molecular FormulaC23H25FN4
Molecular Weight376.48 g/mol
Exact Mass376.21
IUPAC Name16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
SMILESCCCC1(c2nc3c([nH]2)-c2ccc(F)cc2Nc2ncccc2-3)CCCCC1
InChIInChI=1S/C23H25FN4/c1-2-10-23(11-4-3-5-12-23)22-27-19-16-9-8-15(24)14-18(16)26-21-17(20(19)28-22)7-6-13-25-21/h6-9,13-14H,2-5,10-12H2,1H3,(H,25,26)(H,27,28)
InChIKeyPYHBKSKYCDAKRD-UHFFFAOYSA-N
XLogP6.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
The IUPAC name of 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene (CID 90774204) is 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene.
What is the SMILES notation for 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
The canonical SMILES for 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene is CCCC1(c2nc3c([nH]2)-c2ccc(F)cc2Nc2ncccc2-3)CCCCC1.
What is the InChIKey of 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
The InChIKey is PYHBKSKYCDAKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4/c1-2-10-23(11-4-3-5-12-23)22-27-19-16-9-8-15(24)14-18(16)26-21-17(20(19)28-22)7-6-13-25-21/h6-9,13-14H,2-5,10-12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene has a molecular weight of 376.48 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-4-(1-propylcyclohexyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene is sourced from PubChem (CID 90774204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).