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

C30H28N6O4 — CID 73055732

IUPAC(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide
SMILESC[C@H](NC1COC1)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C30H28N6O4/c1-19(32-21-16-39-17-21)29(37)33-24-18-40-28-13-7-6-12-27(28)35(30(24)38)15-23-22-9-3-5-11-26(22)36(34-23)25-10-4-2-8-20(25)14-31/h2-13,19,21,24,32H,15-18H2,1H3,(H,33,37)/t19-,24-/m0/s1
InChIKeyPGJMPWDEKYBAAZ-CYFREDJKSA-N
MW536.59 g/mol
LogP2.68
Rot. Bonds7

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

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide (PubChem CID 73055732) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide
PubChem CID73055732
Molecular FormulaC30H28N6O4
Molecular Weight536.59 g/mol
Exact Mass536.22
IUPAC Name(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide
SMILESC[C@H](NC1COC1)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C30H28N6O4/c1-19(32-21-16-39-17-21)29(37)33-24-18-40-28-13-7-6-12-27(28)35(30(24)38)15-23-22-9-3-5-11-26(22)36(34-23)25-10-4-2-8-20(25)14-31/h2-13,19,21,24,32H,15-18H2,1H3,(H,33,37)/t19-,24-/m0/s1
InChIKeyPGJMPWDEKYBAAZ-CYFREDJKSA-N
XLogP2.68
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide (CID 73055732) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide is C[C@H](NC1COC1)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide?
The InChIKey is PGJMPWDEKYBAAZ-CYFREDJKSA-N. The full InChI is InChI=1S/C30H28N6O4/c1-19(32-21-16-39-17-21)29(37)33-24-18-40-28-13-7-6-12-27(28)35(30(24)38)15-23-22-9-3-5-11-26(22)36(34-23)25-10-4-2-8-20(25)14-31/h2-13,19,21,24,32H,15-18H2,1H3,(H,33,37)/t19-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide?
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide has a molecular weight of 536.59 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 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-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide is sourced from PubChem (CID 73055732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).