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

C31H32N6O4 — CID 90060724

IUPAC(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-[(2-hydroxy-2-methylpropyl)amino]propanamide
SMILESC[C@H](NCC(C)(C)O)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C31H32N6O4/c1-20(33-19-31(2,3)40)29(38)35-24-18-41-28-14-7-6-12-27(28)36(30(24)39)17-22-10-8-13-26-23(22)16-34-37(26)25-11-5-4-9-21(25)15-32/h4-14,16,20,24,33,40H,17-19H2,1-3H3,(H,35,38)/t20-,24-/m0/s1
InChIKeyMIQFPRXCDOPCKU-RDPSFJRHSA-N
MW552.64 g/mol
LogP3.06
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-hydroxy-2-methylpropyl)amino]propanamide

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-[(2-hydroxy-2-methylpropyl)amino]propanamide (PubChem CID 90060724) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]propanamide
PubChem CID90060724
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
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-hydroxy-2-methylpropyl)amino]propanamide
SMILESC[C@H](NCC(C)(C)O)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C31H32N6O4/c1-20(33-19-31(2,3)40)29(38)35-24-18-41-28-14-7-6-12-27(28)36(30(24)39)17-22-10-8-13-26-23(22)16-34-37(26)25-11-5-4-9-21(25)15-32/h4-14,16,20,24,33,40H,17-19H2,1-3H3,(H,35,38)/t20-,24-/m0/s1
InChIKeyMIQFPRXCDOPCKU-RDPSFJRHSA-N
XLogP3.06
TPSA132.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.06
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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]propanamide (CID 90060724) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-[(2-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]propanamide is C[C@H](NCC(C)(C)O)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-hydroxy-2-methylpropyl)amino]propanamide?
The InChIKey is MIQFPRXCDOPCKU-RDPSFJRHSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-20(33-19-31(2,3)40)29(38)35-24-18-41-28-14-7-6-12-27(28)36(30(24)39)17-22-10-8-13-26-23(22)16-34-37(26)25-11-5-4-9-21(25)15-32/h4-14,16,20,24,33,40H,17-19H2,1-3H3,(H,35,38)/t20-,24-/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-hydroxy-2-methylpropyl)amino]propanamide?
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-[(2-hydroxy-2-methylpropyl)amino]propanamide has a molecular weight of 552.64 g/mol, XLogP of 3.06, 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-hydroxy-2-methylpropyl)amino]propanamide is sourced from PubChem (CID 90060724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).