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

C29H28N6O4 — CID 90060578

IUPAC(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C29H28N6O4/c1-19(31-13-14-36)28(37)33-23-18-39-27-12-5-4-10-26(27)34(29(23)38)17-21-8-6-11-25-22(21)16-32-35(25)24-9-3-2-7-20(24)15-30/h2-12,16,19,23,31,36H,13-14,17-18H2,1H3,(H,33,37)/t19-,23-/m0/s1
InChIKeyNUMQYQPKPFUALH-CVDCTZTESA-N
MW524.58 g/mol
LogP2.28
Rot. Bonds8

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

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide (PubChem CID 90060578) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide
PubChem CID90060578
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C29H28N6O4/c1-19(31-13-14-36)28(37)33-23-18-39-27-12-5-4-10-26(27)34(29(23)38)17-21-8-6-11-25-22(21)16-32-35(25)24-9-3-2-7-20(24)15-30/h2-12,16,19,23,31,36H,13-14,17-18H2,1H3,(H,33,37)/t19-,23-/m0/s1
InChIKeyNUMQYQPKPFUALH-CVDCTZTESA-N
XLogP2.28
TPSA132.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide (CID 90060578) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide is C[C@H](NCCO)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide?
The InChIKey is NUMQYQPKPFUALH-CVDCTZTESA-N. The full InChI is InChI=1S/C29H28N6O4/c1-19(31-13-14-36)28(37)33-23-18-39-27-12-5-4-10-26(27)34(29(23)38)17-21-8-6-11-25-22(21)16-32-35(25)24-9-3-2-7-20(24)15-30/h2-12,16,19,23,31,36H,13-14,17-18H2,1H3,(H,33,37)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide?
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide has a molecular weight of 524.58 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)propanamide is sourced from PubChem (CID 90060578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).