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

C29H28N6O3 — CID 129012535

IUPAC(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
SMILESCCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C29H28N6O3/c1-3-31-19(2)28(36)33-23-18-38-27-14-7-6-12-26(27)34(29(23)37)17-21-10-8-13-25-22(21)16-32-35(25)24-11-5-4-9-20(24)15-30/h4-14,16,19,23,31H,3,17-18H2,1-2H3,(H,33,36)/t19-,23-/m0/s1
InChIKeyAUFVXUDNOWJJDV-CVDCTZTESA-N
MW508.58 g/mol
LogP3.31
Rot. Bonds7

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

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide (PubChem CID 129012535) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 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-(ethylamino)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-(ethylamino)propanamide
PubChem CID129012535
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
SMILESCCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C29H28N6O3/c1-3-31-19(2)28(36)33-23-18-38-27-14-7-6-12-26(27)34(29(23)37)17-21-10-8-13-25-22(21)16-32-35(25)24-11-5-4-9-20(24)15-30/h4-14,16,19,23,31H,3,17-18H2,1-2H3,(H,33,36)/t19-,23-/m0/s1
InChIKeyAUFVXUDNOWJJDV-CVDCTZTESA-N
XLogP3.31
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenyl-propan-2-yl]-3-methoxy-propanamide
CID 25014204
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 73356962
(S)-N-((S)-5-((2-Chloro-1-(2-cyanophenyl)-1H-indol-3-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide
CID 73055137
(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 73056597
(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
(2S)-2-amino-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 90060606
(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
(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 90060642
(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90060662
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
CID 90060670
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
CID 90060671
3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid
CID 90060674

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-(ethylamino)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-(ethylamino)propanamide (CID 129012535) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)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-(ethylamino)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-(ethylamino)propanamide is CCN[C@@H](C)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-(ethylamino)propanamide?
The InChIKey is AUFVXUDNOWJJDV-CVDCTZTESA-N. The full InChI is InChI=1S/C29H28N6O3/c1-3-31-19(2)28(36)33-23-18-38-27-14-7-6-12-26(27)34(29(23)37)17-21-10-8-13-25-22(21)16-32-35(25)24-11-5-4-9-20(24)15-30/h4-14,16,19,23,31H,3,17-18H2,1-2H3,(H,33,36)/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-(ethylamino)propanamide?
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide has a molecular weight of 508.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(ethylamino)propanamide is sourced from PubChem (CID 129012535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).