(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride

C21H21Cl2F2N3O3 — CID 126568039

IUPAC(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C21H20ClF2N3O3.ClH/c22-14-6-7-16-17(18(14)24)21(30-20(29)26-16)8-1-9-27(11-21)19(28)15(25)10-12-2-4-13(23)5-3-12;/h2-7,15H,1,8-11,25H2,(H,26,29);1H/t15-,21-;/m0./s1
InChIKeyXDCDVBLUSUBGLJ-NVJCMEIXSA-N
MW472.32 g/mol
LogP3.99
Rot. Bonds3

About (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride

(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride (PubChem CID 126568039) has the molecular formula C21H21Cl2F2N3O3 and a molecular weight of 472.32 g/mol. Its IUPAC name is (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
PubChem CID126568039
Molecular FormulaC21H21Cl2F2N3O3
Molecular Weight472.32 g/mol
Exact Mass471.09
IUPAC Name(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C21H20ClF2N3O3.ClH/c22-14-6-7-16-17(18(14)24)21(30-20(29)26-16)8-1-9-27(11-21)19(28)15(25)10-12-2-4-13(23)5-3-12;/h2-7,15H,1,8-11,25H2,(H,26,29);1H/t15-,21-;/m0./s1
InChIKeyXDCDVBLUSUBGLJ-NVJCMEIXSA-N
XLogP3.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;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

N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide
CID 126568241
[4-[5-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]carbamic acid
CID 126568018
propan-2-yl N-[4-[[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 155045213
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044946
1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 140773021
(4R)-6-chloro-1'-[2-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-3-(4-fluorophenyl)propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 118472184
(E)-2-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-3-ethoxyprop-2-enenitrile
CID 163370683
(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370667
N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide
CID 126568163
tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate
CID 118472270
(4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 171068584
(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109241

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride?
The IUPAC name of (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride (CID 126568039) is (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride.
What is the SMILES notation for (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride?
The canonical SMILES for (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride is Cl.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride?
The InChIKey is XDCDVBLUSUBGLJ-NVJCMEIXSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3.ClH/c22-14-6-7-16-17(18(14)24)21(30-20(29)26-16)8-1-9-27(11-21)19(28)15(25)10-12-2-4-13(23)5-3-12;/h2-7,15H,1,8-11,25H2,(H,26,29);1H/t15-,21-;/m0./s1.
What are the key properties of (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride?
(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride has a molecular weight of 472.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride is sourced from PubChem (CID 126568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).