N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide

C22H19FN6O — CID 155343518

IUPACN-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)-c2ncccc2CCC4)ccc1F
InChIInChI=1S/C22H19FN6O/c23-18-6-5-16(11-15(18)12-24)26-22(30)28-10-7-19-17(13-28)21-20-14(3-1-8-25-20)4-2-9-29(21)27-19/h1,3,5-6,8,11H,2,4,7,9-10,13H2,(H,26,30)
InChIKeyPMSLOPIPHIPECS-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.49
Rot. Bonds1

About N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide

N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide (PubChem CID 155343518) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
PubChem CID155343518
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC NameN-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)-c2ncccc2CCC4)ccc1F
InChIInChI=1S/C22H19FN6O/c23-18-6-5-16(11-15(18)12-24)26-22(30)28-10-7-19-17(13-28)21-20-14(3-1-8-25-20)4-2-9-29(21)27-19/h1,3,5-6,8,11H,2,4,7,9-10,13H2,(H,26,30)
InChIKeyPMSLOPIPHIPECS-UHFFFAOYSA-N
XLogP3.49
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide (CID 155343518) is N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)-c2ncccc2CCC4)ccc1F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide?
The InChIKey is PMSLOPIPHIPECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c23-18-6-5-16(11-15(18)12-24)26-22(30)28-10-7-19-17(13-28)21-20-14(3-1-8-25-20)4-2-9-29(21)27-19/h1,3,5-6,8,11H,2,4,7,9-10,13H2,(H,26,30).
What are the key properties of N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide?
N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide is sourced from PubChem (CID 155343518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).