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

C18H17F2N3O2 — CID 125416941

IUPAC(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(F)cc2O[C@H]2CN(Cc3ccncc3F)C[C@H]21
InChIInChI=1S/C18H17F2N3O2/c1-22-15-9-23(8-11-4-5-21-7-14(11)20)10-17(15)25-16-6-12(19)2-3-13(16)18(22)24/h2-7,15,17H,8-10H2,1H3/t15-,17+/m1/s1
InChIKeyGJKPNVRFJBRNNN-WBVHZDCISA-N
MW345.35 g/mol
LogP2.08
Rot. Bonds2

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

(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125416941) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125416941
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(F)cc2O[C@H]2CN(Cc3ccncc3F)C[C@H]21
InChIInChI=1S/C18H17F2N3O2/c1-22-15-9-23(8-11-4-5-21-7-14(11)20)10-17(15)25-16-6-12(19)2-3-13(16)18(22)24/h2-7,15,17H,8-10H2,1H3/t15-,17+/m1/s1
InChIKeyGJKPNVRFJBRNNN-WBVHZDCISA-N
XLogP2.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418639
(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418532
2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799315
(3aR,10aS)-2-[(3-fluorophenyl)methyl]-4-methyl-8-(1-methylpyrazol-4-yl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418446
(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
(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417343
2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162813071
(3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418471
(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417909
8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162801182
2-[(2-chlorophenyl)methyl]-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163047651
(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418194

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125416941) is (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(F)cc2O[C@H]2CN(Cc3ccncc3F)C[C@H]21.
What is the InChIKey of (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is GJKPNVRFJBRNNN-WBVHZDCISA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-22-15-9-23(8-11-4-5-21-7-14(11)20)10-17(15)25-16-6-12(19)2-3-13(16)18(22)24/h2-7,15,17H,8-10H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 345.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-fluoro-2-[(3-fluoro-4-pyridinyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125416941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).