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

C34H33FN4O4 — CID 3247184

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C34H33FN4O4/c1-37(2)32(41)29-18-27-28(38(29)21-26-11-7-8-16-36-26)17-24-20-39(31(40)23-9-5-4-6-10-23)34(30(24)27,33(42)43-3)19-22-12-14-25(35)15-13-22/h4-16,18,24,30H,17,19-21H2,1-3H3/t24-,30+,34+/m0/s1
InChIKeyIBPNPPBEPSSZPO-TUDCREIJSA-N
MW580.66 g/mol
LogP4.34
Rot. Bonds7

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247184) has the molecular formula C34H33FN4O4 and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247184
Molecular FormulaC34H33FN4O4
Molecular Weight580.66 g/mol
Exact Mass580.25
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C34H33FN4O4/c1-37(2)32(41)29-18-27-28(38(29)21-26-11-7-8-16-36-26)17-24-20-39(31(40)23-9-5-4-6-10-23)34(30(24)27,33(42)43-3)19-22-12-14-25(35)15-13-22/h4-16,18,24,30H,17,19-21H2,1-3H3/t24-,30+,34+/m0/s1
InChIKeyIBPNPPBEPSSZPO-TUDCREIJSA-N
XLogP4.34
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247184) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is IBPNPPBEPSSZPO-TUDCREIJSA-N. The full InChI is InChI=1S/C34H33FN4O4/c1-37(2)32(41)29-18-27-28(38(29)21-26-11-7-8-16-36-26)17-24-20-39(31(40)23-9-5-4-6-10-23)34(30(24)27,33(42)43-3)19-22-12-14-25(35)15-13-22/h4-16,18,24,30H,17,19-21H2,1-3H3/t24-,30+,34+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-9-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 4.34, 7 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-(pyridin-2-ylmethyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).