(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

C25H29ClN4O5 — CID 72713168

IUPAC(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C25H28N4O5.ClH/c1-16(26-2)23(30)27-22-24(31)29(15-18-17-7-3-5-9-20(17)34-28-18)19-8-4-6-10-21(19)33-25(22)11-13-32-14-12-25;/h3-10,16,22,26H,11-15H2,1-2H3,(H,27,30);1H/t16-,22+;/m0./s1
InChIKeyRSDSFJJWCNSGER-JXVZSMLKSA-N
MW500.98 g/mol
LogP2.82
Rot. Bonds5

About (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72713168) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72713168
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Name(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C25H28N4O5.ClH/c1-16(26-2)23(30)27-22-24(31)29(15-18-17-7-3-5-9-20(17)34-28-18)19-8-4-6-10-21(19)33-25(22)11-13-32-14-12-25;/h3-10,16,22,26H,11-15H2,1-2H3,(H,27,30);1H/t16-,22+;/m0./s1
InChIKeyRSDSFJJWCNSGER-JXVZSMLKSA-N
XLogP2.82
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

Gsk481
CID 90351311
(S)-N-(7-acetamido-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-5-benzylisoxazole-3-carboxamide
CID 90345286
methyl N-[(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]carbamate
CID 118564402
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methylamino-phenyl)-ethanone
CID 10025444
N-(5-Acetyl-2-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-acetamide
CID 10321674
(2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-methyl-amine
CID 10407614
Benzo[d]isoxazole-3-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 11740508
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 25163087
5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide
CID 118564393
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 124180534
3-(3-Methoxy-1,2-oxazol-5-YL)-N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-YL}propanamide
CID 22511001
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-pentyl-1,2-oxazole-3-carboxamide
CID 137635049

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72713168) is (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2.Cl.
What is the InChIKey of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is RSDSFJJWCNSGER-JXVZSMLKSA-N. The full InChI is InChI=1S/C25H28N4O5.ClH/c1-16(26-2)23(30)27-22-24(31)29(15-18-17-7-3-5-9-20(17)34-28-18)19-8-4-6-10-21(19)33-25(22)11-13-32-14-12-25;/h3-10,16,22,26H,11-15H2,1-2H3,(H,27,30);1H/t16-,22+;/m0./s1.
What are the key properties of (2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 500.98 g/mol, XLogP of 2.82, 5 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-benzoxazol-3-ylmethyl)-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72713168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).