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

C29H29ClN4O3 — CID 90037779

IUPAC(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-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(Cc2c(Cl)n(Cc3ccccc3)c3ccccc23)C1=O
InChIInChI=1S/C29H29ClN4O3/c1-19(31-2)28(35)32-23-18-37-26-15-9-8-14-25(26)34(29(23)36)17-22-21-12-6-7-13-24(21)33(27(22)30)16-20-10-4-3-5-11-20/h3-15,19,23,31H,16-18H2,1-2H3,(H,32,35)/t19-,23-/m0/s1
InChIKeyIOHRCWWNKMUJHT-CVDCTZTESA-N
MW517.03 g/mol
LogP4.36
Rot. Bonds7

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

(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90037779) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90037779
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-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(Cc2c(Cl)n(Cc3ccccc3)c3ccccc23)C1=O
InChIInChI=1S/C29H29ClN4O3/c1-19(31-2)28(35)32-23-18-37-26-15-9-8-14-25(26)34(29(23)36)17-22-21-12-6-7-13-24(21)33(27(22)30)16-20-10-4-3-5-11-20/h3-15,19,23,31H,16-18H2,1-2H3,(H,32,35)/t19-,23-/m0/s1
InChIKeyIOHRCWWNKMUJHT-CVDCTZTESA-N
XLogP4.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-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-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 90037779) is (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-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-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-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(Cc2c(Cl)n(Cc3ccccc3)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is IOHRCWWNKMUJHT-CVDCTZTESA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-19(31-2)28(35)32-23-18-37-26-15-9-8-14-25(26)34(29(23)36)17-22-21-12-6-7-13-24(21)33(27(22)30)16-20-10-4-3-5-11-20/h3-15,19,23,31H,16-18H2,1-2H3,(H,32,35)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 517.03 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90037779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).