(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

C23H23FN4O2 — CID 125418446

IUPAC(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
SMILESCN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(Cc3cccc(F)c3)C[C@H]21
InChIInChI=1S/C23H23FN4O2/c1-26-12-17(10-25-26)16-6-7-19-21(9-16)30-22-14-28(13-20(22)27(2)23(19)29)11-15-4-3-5-18(24)8-15/h3-10,12,20,22H,11,13-14H2,1-2H3/t20-,22+/m1/s1
InChIKeySBZBEZKKGBLIBW-IRLDBZIGSA-N
MW406.46 g/mol
LogP2.94
Rot. Bonds3

About (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

(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 (PubChem CID 125418446) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125418446
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(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
SMILESCN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(Cc3cccc(F)c3)C[C@H]21
InChIInChI=1S/C23H23FN4O2/c1-26-12-17(10-25-26)16-6-7-19-21(9-16)30-22-14-28(13-20(22)27(2)23(19)29)11-15-4-3-5-18(24)8-15/h3-10,12,20,22H,11,13-14H2,1-2H3/t20-,22+/m1/s1
InChIKeySBZBEZKKGBLIBW-IRLDBZIGSA-N
XLogP2.94
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(Cc3cccc(F)c3)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is SBZBEZKKGBLIBW-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-26-12-17(10-25-26)16-6-7-19-21(9-16)30-22-14-28(13-20(22)27(2)23(19)29)11-15-4-3-5-18(24)8-15/h3-10,12,20,22H,11,13-14H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125418446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).