(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

C22H22F2N2O2 — CID 110137566

IUPAC(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-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](c3ccccc3F)N2C(=O)Cc2ccc(F)cc2)N1
InChIInChI=1S/C22H22F2N2O2/c23-15-10-8-14(9-11-15)12-22(28)26-19-6-3-7-21(27)25-18(19)13-20(26)16-4-1-2-5-17(16)24/h1-2,4-5,8-11,18-20H,3,6-7,12-13H2,(H,25,27)/t18-,19+,20+/m1/s1
InChIKeyMGAHWSRBSYZDCA-AABGKKOBSA-N
MW384.43 g/mol
LogP3.52
Rot. Bonds3

About (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 110137566) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
PubChem CID110137566
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-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](c3ccccc3F)N2C(=O)Cc2ccc(F)cc2)N1
InChIInChI=1S/C22H22F2N2O2/c23-15-10-8-14(9-11-15)12-22(28)26-19-6-3-7-21(27)25-18(19)13-20(26)16-4-1-2-5-17(16)24/h1-2,4-5,8-11,18-20H,3,6-7,12-13H2,(H,25,27)/t18-,19+,20+/m1/s1
InChIKeyMGAHWSRBSYZDCA-AABGKKOBSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-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 (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (CID 110137566) is (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-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](c3ccccc3F)N2C(=O)Cc2ccc(F)cc2)N1.
What is the InChIKey of (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is MGAHWSRBSYZDCA-AABGKKOBSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-15-10-8-14(9-11-15)12-22(28)26-19-6-3-7-21(27)25-18(19)13-20(26)16-4-1-2-5-17(16)24/h1-2,4-5,8-11,18-20H,3,6-7,12-13H2,(H,25,27)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 384.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110137566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).