(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

C32H32N6O4 — CID 90060670

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccccc2OC12CCOCC2
InChIInChI=1S/C32H32N6O4/c1-21(34-2)30(39)36-29-31(40)37(27-11-5-6-13-28(27)42-32(29)14-16-41-17-15-32)20-23-9-7-12-26-24(23)19-35-38(26)25-10-4-3-8-22(25)18-33/h3-13,19,21,29,34H,14-17,20H2,1-2H3,(H,36,39)/t21-,29+/m0/s1
InChIKeyKZUUTKNHIHFFEC-KCWXNJEJSA-N
MW564.65 g/mol
LogP3.46
Rot. Bonds6

About (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

(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 (PubChem CID 90060670) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90060670
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccccc2OC12CCOCC2
InChIInChI=1S/C32H32N6O4/c1-21(34-2)30(39)36-29-31(40)37(27-11-5-6-13-28(27)42-32(29)14-16-41-17-15-32)20-23-9-7-12-26-24(23)19-35-38(26)25-10-4-3-8-22(25)18-33/h3-13,19,21,29,34H,14-17,20H2,1-2H3,(H,36,39)/t21-,29+/m0/s1
InChIKeyKZUUTKNHIHFFEC-KCWXNJEJSA-N
XLogP3.46
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccccc2OC12CCOCC2.
What is the InChIKey of (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?
The InChIKey is KZUUTKNHIHFFEC-KCWXNJEJSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-21(34-2)30(39)36-29-31(40)37(27-11-5-6-13-28(27)42-32(29)14-16-41-17-15-32)20-23-9-7-12-26-24(23)19-35-38(26)25-10-4-3-8-22(25)18-33/h3-13,19,21,29,34H,14-17,20H2,1-2H3,(H,36,39)/t21-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.65 g/mol, XLogP of 3.46, 6 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-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90060670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).