16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene

C21H18ClFN6O — CID 166498298

IUPAC16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene
SMILESCc1nnc2n1-c1c(Cl)c(-c3cc(F)c4cn[nH]c4c3)c3c(c1NC2(C)C)CCO3
InChIInChI=1S/C21H18ClFN6O/c1-9-26-28-20-21(2,3)25-17-11-4-5-30-19(11)15(16(22)18(17)29(9)20)10-6-13(23)12-8-24-27-14(12)7-10/h6-8,25H,4-5H2,1-3H3,(H,24,27)
InChIKeyGAGXUJKKXCKKRA-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.51
Rot. Bonds1

About 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene

16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene (PubChem CID 166498298) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene.

Molecular Properties

Compound Name16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene
PubChem CID166498298
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene
SMILESCc1nnc2n1-c1c(Cl)c(-c3cc(F)c4cn[nH]c4c3)c3c(c1NC2(C)C)CCO3
InChIInChI=1S/C21H18ClFN6O/c1-9-26-28-20-21(2,3)25-17-11-4-5-30-19(11)15(16(22)18(17)29(9)20)10-6-13(23)12-8-24-27-14(12)7-10/h6-8,25H,4-5H2,1-3H3,(H,24,27)
InChIKeyGAGXUJKKXCKKRA-UHFFFAOYSA-N
XLogP4.51
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene?
The IUPAC name of 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene (CID 166498298) is 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene.
What is the SMILES notation for 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene?
The canonical SMILES for 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene is Cc1nnc2n1-c1c(Cl)c(-c3cc(F)c4cn[nH]c4c3)c3c(c1NC2(C)C)CCO3.
What is the InChIKey of 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene?
The InChIKey is GAGXUJKKXCKKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-9-26-28-20-21(2,3)25-17-11-4-5-30-19(11)15(16(22)18(17)29(9)20)10-6-13(23)12-8-24-27-14(12)7-10/h6-8,25H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene?
16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene has a molecular weight of 424.87 g/mol, XLogP of 4.51, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene is sourced from PubChem (CID 166498298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).