3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C31H32F2N6O4 — CID 22883251

IUPAC3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4c3ccc(F)c4F)ccc2o1
InChIInChI=1S/C31H32F2N6O4/c1-31(2,34)15-26(40)36-22-11-9-19-24(12-10-20(32)27(19)33)39(29(22)41)16-17-8-13-25-23(14-17)37-28(43-25)18-6-4-5-7-21(18)38-30(42)35-3/h4-8,10,12-14,22H,9,11,15-16,34H2,1-3H3,(H,36,40)(H2,35,38,42)/t22-/m1/s1
InChIKeyPWHGYYWLXKWALZ-JOCHJYFZSA-N
MW590.63 g/mol
LogP4.62
Rot. Bonds7

About 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22883251) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
PubChem CID22883251
Molecular FormulaC31H32F2N6O4
Molecular Weight590.63 g/mol
Exact Mass590.25
IUPAC Name3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4c3ccc(F)c4F)ccc2o1
InChIInChI=1S/C31H32F2N6O4/c1-31(2,34)15-26(40)36-22-11-9-19-24(12-10-20(32)27(19)33)39(29(22)41)16-17-8-13-25-23(14-17)37-28(43-25)18-6-4-5-7-21(18)38-30(42)35-3/h4-8,10,12-14,22H,9,11,15-16,34H2,1-3H3,(H,36,40)(H2,35,38,42)/t22-/m1/s1
InChIKeyPWHGYYWLXKWALZ-JOCHJYFZSA-N
XLogP4.62
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22883251) is 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4c3ccc(F)c4F)ccc2o1.
What is the InChIKey of 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The InChIKey is PWHGYYWLXKWALZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-31(2,34)15-26(40)36-22-11-9-19-24(12-10-20(32)27(19)33)39(29(22)41)16-17-8-13-25-23(14-17)37-28(43-25)18-6-4-5-7-21(18)38-30(42)35-3/h4-8,10,12-14,22H,9,11,15-16,34H2,1-3H3,(H,36,40)(H2,35,38,42)/t22-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 590.63 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-6,7-difluoro-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).