(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C29H27N5O3 — CID 73055138

IUPAC(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2ccn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C29H27N5O3/c1-19(31-2)28(35)32-23-18-37-27-13-6-5-11-26(27)34(29(23)36)17-21-9-7-12-25-22(21)14-15-33(25)24-10-4-3-8-20(24)16-30/h3-15,19,23,31H,17-18H2,1-2H3,(H,32,35)/t19-,23-/m0/s1
InChIKeyXVSPJSXQUDWMJL-CVDCTZTESA-N
MW493.57 g/mol
LogP3.52
Rot. Bonds6

About (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73055138) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73055138
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2ccn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C29H27N5O3/c1-19(31-2)28(35)32-23-18-37-27-13-6-5-11-26(27)34(29(23)36)17-21-9-7-12-25-22(21)14-15-33(25)24-10-4-3-8-20(24)16-30/h3-15,19,23,31H,17-18H2,1-2H3,(H,32,35)/t19-,23-/m0/s1
InChIKeyXVSPJSXQUDWMJL-CVDCTZTESA-N
XLogP3.52
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 73055138) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2ccn3-c2ccccc2C#N)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is XVSPJSXQUDWMJL-CVDCTZTESA-N. The full InChI is InChI=1S/C29H27N5O3/c1-19(31-2)28(35)32-23-18-37-27-13-6-5-11-26(27)34(29(23)36)17-21-9-7-12-25-22(21)14-15-33(25)24-10-4-3-8-20(24)16-30/h3-15,19,23,31H,17-18H2,1-2H3,(H,32,35)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 493.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73055138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).