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

C23H24F2N2O2 — CID 125417096

IUPAC(3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C3CCCC3)C[C@H]21
InChIInChI=1S/C23H24F2N2O2/c1-26-20-12-27(16-4-2-3-5-16)13-22(20)29-21-10-14(6-8-18(21)23(26)28)17-9-7-15(24)11-19(17)25/h6-11,16,20,22H,2-5,12-13H2,1H3/t20-,22+/m1/s1
InChIKeyBITMYGJZZXQPKC-IRLDBZIGSA-N
MW398.45 g/mol
LogP4.09
Rot. Bonds2

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

(3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125417096) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125417096
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name(3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C3CCCC3)C[C@H]21
InChIInChI=1S/C23H24F2N2O2/c1-26-20-12-27(16-4-2-3-5-16)13-22(20)29-21-10-14(6-8-18(21)23(26)28)17-9-7-15(24)11-19(17)25/h6-11,16,20,22H,2-5,12-13H2,1H3/t20-,22+/m1/s1
InChIKeyBITMYGJZZXQPKC-IRLDBZIGSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125417096) is (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C3CCCC3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is BITMYGJZZXQPKC-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-26-20-12-27(16-4-2-3-5-16)13-22(20)29-21-10-14(6-8-18(21)23(26)28)17-9-7-15(24)11-19(17)25/h6-11,16,20,22H,2-5,12-13H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 398.45 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-2-cyclopentyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125417096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).