21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile

C31H25FN4O2 — CID 166136571

IUPAC21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile
SMILESCc1ccc2nc(Cc3cc(F)c4cc3OCCCc3cc(ccc3C#N)COc3cccc-4n3)[nH]c2c1
InChIInChI=1S/C31H25FN4O2/c1-19-7-10-27-28(12-19)35-30(34-27)15-23-14-25(32)24-16-29(23)37-11-3-4-21-13-20(8-9-22(21)17-33)18-38-31-6-2-5-26(24)36-31/h2,5-10,12-14,16H,3-4,11,15,18H2,1H3,(H,34,35)
InChIKeyBWWJXXHTAUQUPV-UHFFFAOYSA-N
MW504.57 g/mol
LogP6.44
Rot. Bonds2

About 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile

21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile (PubChem CID 166136571) has the molecular formula C31H25FN4O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile.

Molecular Properties

Compound Name21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile
PubChem CID166136571
Molecular FormulaC31H25FN4O2
Molecular Weight504.57 g/mol
Exact Mass504.20
IUPAC Name21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile
SMILESCc1ccc2nc(Cc3cc(F)c4cc3OCCCc3cc(ccc3C#N)COc3cccc-4n3)[nH]c2c1
InChIInChI=1S/C31H25FN4O2/c1-19-7-10-27-28(12-19)35-30(34-27)15-23-14-25(32)24-16-29(23)37-11-3-4-21-13-20(8-9-22(21)17-33)18-38-31-6-2-5-26(24)36-31/h2,5-10,12-14,16H,3-4,11,15,18H2,1H3,(H,34,35)
InChIKeyBWWJXXHTAUQUPV-UHFFFAOYSA-N
XLogP6.44
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile?
The IUPAC name of 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile (CID 166136571) is 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile.
What is the SMILES notation for 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile?
The canonical SMILES for 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile is Cc1ccc2nc(Cc3cc(F)c4cc3OCCCc3cc(ccc3C#N)COc3cccc-4n3)[nH]c2c1.
What is the InChIKey of 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile?
The InChIKey is BWWJXXHTAUQUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O2/c1-19-7-10-27-28(12-19)35-30(34-27)15-23-14-25(32)24-16-29(23)37-11-3-4-21-13-20(8-9-22(21)17-33)18-38-31-6-2-5-26(24)36-31/h2,5-10,12-14,16H,3-4,11,15,18H2,1H3,(H,34,35).
What are the key properties of 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile?
21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile has a molecular weight of 504.57 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-fluoro-19-[(6-methyl-1H-benzimidazol-2-yl)methyl]-7,17-dioxa-24-azatetracyclo[16.3.1.12,6.19,13]tetracosa-1(21),2(24),3,5,9(23),10,12,18(22),19-nonaene-12-carbonitrile is sourced from PubChem (CID 166136571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).