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

C30H26N6O3 — CID 90060641

IUPAC(2S)-N-[(3S)-5-[[2-cyano-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(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)C1=O
InChIInChI=1S/C30H26N6O3/c1-19(33-2)29(37)34-24-18-39-28-13-6-5-11-27(28)35(30(24)38)17-21-9-7-12-26-23(21)14-22(16-32)36(26)25-10-4-3-8-20(25)15-31/h3-14,19,24,33H,17-18H2,1-2H3,(H,34,37)/t19-,24-/m0/s1
InChIKeyPOIRGBLAIOEGMB-CYFREDJKSA-N
MW518.58 g/mol
LogP3.39
Rot. Bonds6

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

(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90060641) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[2-cyano-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-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90060641
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name(2S)-N-[(3S)-5-[[2-cyano-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(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)C1=O
InChIInChI=1S/C30H26N6O3/c1-19(33-2)29(37)34-24-18-39-28-13-6-5-11-27(28)35(30(24)38)17-21-9-7-12-26-23(21)14-22(16-32)36(26)25-10-4-3-8-20(25)15-31/h3-14,19,24,33H,17-18H2,1-2H3,(H,34,37)/t19-,24-/m0/s1
InChIKeyPOIRGBLAIOEGMB-CYFREDJKSA-N
XLogP3.39
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[2-cyano-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-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 90060641) is (2S)-N-[(3S)-5-[[2-cyano-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-[[2-cyano-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-[[2-cyano-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(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is POIRGBLAIOEGMB-CYFREDJKSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-19(33-2)29(37)34-24-18-39-28-13-6-5-11-27(28)35(30(24)38)17-21-9-7-12-26-23(21)14-22(16-32)36(26)25-10-4-3-8-20(25)15-31/h3-14,19,24,33H,17-18H2,1-2H3,(H,34,37)/t19-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[[2-cyano-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 518.58 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[[2-cyano-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 90060641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).