(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

C24H25F3N2O2 — CID 110136470

IUPAC(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@H](C[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)CCc2ccccc2)N1
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)18-12-10-17(11-13-18)21-15-19-20(7-4-8-22(30)28-19)29(21)23(31)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,19-21H,4,7-9,14-15H2,(H,28,30)/t19-,20+,21+/m0/s1
InChIKeyRHXBPSCSUQJLTR-PWRODBHTSA-N
MW430.47 g/mol
LogP4.65
Rot. Bonds4

About (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 110136470) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
PubChem CID110136470
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@H](C[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)CCc2ccccc2)N1
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)18-12-10-17(11-13-18)21-15-19-20(7-4-8-22(30)28-19)29(21)23(31)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,19-21H,4,7-9,14-15H2,(H,28,30)/t19-,20+,21+/m0/s1
InChIKeyRHXBPSCSUQJLTR-PWRODBHTSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (CID 110136470) is (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is O=C1CCC[C@@H]2[C@H](C[C@H](c3ccc(C(F)(F)F)cc3)N2C(=O)CCc2ccccc2)N1.
What is the InChIKey of (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is RHXBPSCSUQJLTR-PWRODBHTSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-24(26,27)18-12-10-17(11-13-18)21-15-19-20(7-4-8-22(30)28-19)29(21)23(31)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,19-21H,4,7-9,14-15H2,(H,28,30)/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
(2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 430.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,8aR)-1-(3-phenylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110136470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).