(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

C23H22F2N4O2 — CID 125418532

IUPAC(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
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3nccn3C)C[C@H]21
InChIInChI=1S/C23H22F2N4O2/c1-27-8-7-26-22(27)13-29-11-19-21(12-29)31-20-9-14(3-5-17(20)23(30)28(19)2)16-6-4-15(24)10-18(16)25/h3-10,19,21H,11-13H2,1-2H3/t19-,21+/m1/s1
InChIKeyVATMPWZGCCXIGQ-CTNGQTDRSA-N
MW424.45 g/mol
LogP3.08
Rot. Bonds3

About (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

(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 (PubChem CID 125418532) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125418532
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name(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
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3nccn3C)C[C@H]21
InChIInChI=1S/C23H22F2N4O2/c1-27-8-7-26-22(27)13-29-11-19-21(12-29)31-20-9-14(3-5-17(20)23(30)28(19)2)16-6-4-15(24)10-18(16)25/h3-10,19,21H,11-13H2,1-2H3/t19-,21+/m1/s1
InChIKeyVATMPWZGCCXIGQ-CTNGQTDRSA-N
XLogP3.08
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3nccn3C)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is VATMPWZGCCXIGQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-27-8-7-26-22(27)13-29-11-19-21(12-29)31-20-9-14(3-5-17(20)23(30)28(19)2)16-6-4-15(24)10-18(16)25/h3-10,19,21H,11-13H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125418532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).