methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C35H35FN4O4 — CID 3247182

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C35H35FN4O4/c1-38(2)33(42)30-20-28-29(39(30)18-16-27-11-7-8-17-37-27)19-25-22-40(32(41)24-9-5-4-6-10-24)35(31(25)28,34(43)44-3)21-23-12-14-26(36)15-13-23/h4-15,17,20,25,31H,16,18-19,21-22H2,1-3H3/t25-,31+,35+/m0/s1
InChIKeyKLPQGUOKRRAJCQ-ARROIKNCSA-N
MW594.69 g/mol
LogP4.53
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247182) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247182
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C35H35FN4O4/c1-38(2)33(42)30-20-28-29(39(30)18-16-27-11-7-8-17-37-27)19-25-22-40(32(41)24-9-5-4-6-10-24)35(31(25)28,34(43)44-3)21-23-12-14-26(36)15-13-23/h4-15,17,20,25,31H,16,18-19,21-22H2,1-3H3/t25-,31+,35+/m0/s1
InChIKeyKLPQGUOKRRAJCQ-ARROIKNCSA-N
XLogP4.53
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247182) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is KLPQGUOKRRAJCQ-ARROIKNCSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-38(2)33(42)30-20-28-29(39(30)18-16-27-11-7-8-17-37-27)19-25-22-40(32(41)24-9-5-4-6-10-24)35(31(25)28,34(43)44-3)21-23-12-14-26(36)15-13-23/h4-15,17,20,25,31H,16,18-19,21-22H2,1-3H3/t25-,31+,35+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(2-pyridin-2-ylethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).