(5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

C30H27F4N3O2 — CID 71748318

IUPAC(5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
SMILESO=C(NC1C[C@@H]1c1ccccc1)N1C/C=C\[C@@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C30H27F4N3O2/c31-22-14-12-20(13-15-22)18-37-27(23-9-4-5-10-25(23)30(32,33)34)11-6-16-36(19-28(37)38)29(39)35-26-17-24(26)21-7-2-1-3-8-21/h1-15,24,26-27H,16-19H2,(H,35,39)/b11-6-/t24-,26?,27+/m1/s1
InChIKeyZAFPHZAXKXXPBY-YKOFVUQCSA-N
MW537.56 g/mol
LogP6.05
Rot. Bonds5

About (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

(5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (PubChem CID 71748318) has the molecular formula C30H27F4N3O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

Molecular Properties

Compound Name(5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
PubChem CID71748318
Molecular FormulaC30H27F4N3O2
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC Name(5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
SMILESO=C(NC1C[C@@H]1c1ccccc1)N1C/C=C\[C@@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C30H27F4N3O2/c31-22-14-12-20(13-15-22)18-37-27(23-9-4-5-10-25(23)30(32,33)34)11-6-16-36(19-28(37)38)29(39)35-26-17-24(26)21-7-2-1-3-8-21/h1-15,24,26-27H,16-19H2,(H,35,39)/b11-6-/t24-,26?,27+/m1/s1
InChIKeyZAFPHZAXKXXPBY-YKOFVUQCSA-N
XLogP6.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The IUPAC name of (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (CID 71748318) is (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.
What is the SMILES notation for (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The canonical SMILES for (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is O=C(NC1C[C@@H]1c1ccccc1)N1C/C=C\[C@@H](c2ccccc2C(F)(F)F)N(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The InChIKey is ZAFPHZAXKXXPBY-YKOFVUQCSA-N. The full InChI is InChI=1S/C30H27F4N3O2/c31-22-14-12-20(13-15-22)18-37-27(23-9-4-5-10-25(23)30(32,33)34)11-6-16-36(19-28(37)38)29(39)35-26-17-24(26)21-7-2-1-3-8-21/h1-15,24,26-27H,16-19H2,(H,35,39)/b11-6-/t24-,26?,27+/m1/s1.
What are the key properties of (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
(5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z)-4-[(4-fluorophenyl)methyl]-3-oxo-N-[(2R)-2-phenylcyclopropyl]-5-[2-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is sourced from PubChem (CID 71748318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).