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

C21H18FN5O — CID 7335442

IUPAC(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-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)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C21H18FN5O/c1-19(2)20(3)8-9-21(19,18(28)27-13-7-5-4-6-12(13)22)17-16(20)25-14(10-23)15(11-24)26-17/h4-7H,8-9H2,1-3H3,(H,27,28)/t20-,21+/m0/s1
InChIKeySNRYUDSNEJQOQQ-LEWJYISDSA-N
MW375.41 g/mol
LogP3.33
Rot. Bonds2

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

(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 7335442) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID7335442
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-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)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C21H18FN5O/c1-19(2)20(3)8-9-21(19,18(28)27-13-7-5-4-6-12(13)22)17-16(20)25-14(10-23)15(11-24)26-17/h4-7H,8-9H2,1-3H3,(H,27,28)/t20-,21+/m0/s1
InChIKeySNRYUDSNEJQOQQ-LEWJYISDSA-N
XLogP3.33
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-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 (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 7335442) is (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-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 (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-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)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is SNRYUDSNEJQOQQ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-19(2)20(3)8-9-21(19,18(28)27-13-7-5-4-6-12(13)22)17-16(20)25-14(10-23)15(11-24)26-17/h4-7H,8-9H2,1-3H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
(1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-4,5-dicyano-N-(2-fluorophenyl)-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 7335442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).