(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C22H21ClFN5O3S — CID 170056214

IUPAC(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1nc(Cn2cc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)cn2)sc1C
InChIInChI=1S/C22H21ClFN5O3S/c1-12-13(2)33-17(26-12)10-29-9-14(8-25-29)20(30)28-7-3-6-22(11-28)18-16(27-21(31)32-22)5-4-15(23)19(18)24/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,27,31)/t22-/m0/s1
InChIKeyUZAGTKJQCQDWLD-QFIPXVFZSA-N
MW489.96 g/mol
LogP4.49
Rot. Bonds3

About (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 170056214) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID170056214
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC Name(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1nc(Cn2cc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)cn2)sc1C
InChIInChI=1S/C22H21ClFN5O3S/c1-12-13(2)33-17(26-12)10-29-9-14(8-25-29)20(30)28-7-3-6-22(11-28)18-16(27-21(31)32-22)5-4-15(23)19(18)24/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,27,31)/t22-/m0/s1
InChIKeyUZAGTKJQCQDWLD-QFIPXVFZSA-N
XLogP4.49
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

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Related Compounds

(4R)-6-chloro-5-fluoro-1'-[1-[(3-methylsulfonylphenyl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109308
(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109270
(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109286
(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)-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
(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
(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 172632586
(4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370651
(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-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370622
(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
4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 165133763

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 170056214) is (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Cc1nc(Cn2cc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)cn2)sc1C.
What is the InChIKey of (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is UZAGTKJQCQDWLD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-12-13(2)33-17(26-12)10-29-9-14(8-25-29)20(30)28-7-3-6-22(11-28)18-16(27-21(31)32-22)5-4-15(23)19(18)24/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 489.96 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 170056214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).