(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C21H17F2N5O — CID 98073040

IUPAC(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)c(F)c1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C21H17F2N5O/c1-19(2)20(3)6-7-21(19,17-16(20)27-14(9-24)15(10-25)28-17)18(29)26-11-4-5-12(22)13(23)8-11/h4-5,8H,6-7H2,1-3H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyALMKITXPGWQNIY-SFTDATJTSA-N
MW393.40 g/mol
LogP3.47
Rot. Bonds2

About (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 98073040) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID98073040
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)c(F)c1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C21H17F2N5O/c1-19(2)20(3)6-7-21(19,17-16(20)27-14(9-24)15(10-25)28-17)18(29)26-11-4-5-12(22)13(23)8-11/h4-5,8H,6-7H2,1-3H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyALMKITXPGWQNIY-SFTDATJTSA-N
XLogP3.47
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 98073040) is (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)c(F)c1)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is ALMKITXPGWQNIY-SFTDATJTSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-19(2)20(3)6-7-21(19,17-16(20)27-14(9-24)15(10-25)28-17)18(29)26-11-4-5-12(22)13(23)8-11/h4-5,8H,6-7H2,1-3H3,(H,26,29)/t20-,21-/m0/s1.
What are the key properties of (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
(1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4,5-dicyano-N-(3,4-difluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 98073040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).