3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C25H24N4O4S — CID 71208572

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCOc5ccccc5C4)c3n2)cc1
InChIInChI=1S/C25H24N4O4S/c1-16(2)34(31,32)19-9-7-17(8-10-19)21-14-27-24-23(28-21)20(13-26-24)25(30)29-11-12-33-22-6-4-3-5-18(22)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27)
InChIKeyMTJHBJYGHKTJMU-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.84
Rot. Bonds4

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71208572) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71208572
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCOc5ccccc5C4)c3n2)cc1
InChIInChI=1S/C25H24N4O4S/c1-16(2)34(31,32)19-9-7-17(8-10-19)21-14-27-24-23(28-21)20(13-26-24)25(30)29-11-12-33-22-6-4-3-5-18(22)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27)
InChIKeyMTJHBJYGHKTJMU-UHFFFAOYSA-N
XLogP3.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71208572) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCOc5ccccc5C4)c3n2)cc1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is MTJHBJYGHKTJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-16(2)34(31,32)19-9-7-17(8-10-19)21-14-27-24-23(28-21)20(13-26-24)25(30)29-11-12-33-22-6-4-3-5-18(22)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27).
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 476.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71208572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).