(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C24H28F2N2O2 — CID 125418330

IUPAC(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCCCCCCN1C[C@@H]2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C24H28F2N2O2/c1-3-4-5-6-11-28-14-21-23(15-28)30-22-12-16(7-9-19(22)24(29)27(21)2)18-10-8-17(25)13-20(18)26/h7-10,12-13,21,23H,3-6,11,14-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyQROGGVHHKYJECS-GGAORHGYSA-N
MW414.50 g/mol
LogP4.73
Rot. Bonds6

About (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125418330) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125418330
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Name(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCCCCCCN1C[C@@H]2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C24H28F2N2O2/c1-3-4-5-6-11-28-14-21-23(15-28)30-22-12-16(7-9-19(22)24(29)27(21)2)18-10-8-17(25)13-20(18)26/h7-10,12-13,21,23H,3-6,11,14-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyQROGGVHHKYJECS-GGAORHGYSA-N
XLogP4.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125418330) is (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CCCCCCN1C[C@@H]2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is QROGGVHHKYJECS-GGAORHGYSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c1-3-4-5-6-11-28-14-21-23(15-28)30-22-12-16(7-9-19(22)24(29)27(21)2)18-10-8-17(25)13-20(18)26/h7-10,12-13,21,23H,3-6,11,14-15H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 414.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-(2,4-difluorophenyl)-2-hexyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125418330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).