(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C21H23ClFN5O3 — CID 166086676

IUPAC(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c2c(nn1CC(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)CCCC2
InChIInChI=1S/C21H23ClFN5O3/c22-13-6-7-15-17(18(13)23)21(31-20(30)25-15)8-3-9-27(11-21)16(29)10-28-19(24)12-4-1-2-5-14(12)26-28/h6-7H,1-5,8-11,24H2,(H,25,30)/t21-/m0/s1
InChIKeyMYTJRRUAWCWKJU-NRFANRHFSA-N
MW447.90 g/mol
LogP3.22
Rot. Bonds2

About (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 166086676) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID166086676
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c2c(nn1CC(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)CCCC2
InChIInChI=1S/C21H23ClFN5O3/c22-13-6-7-15-17(18(13)23)21(31-20(30)25-15)8-3-9-27(11-21)16(29)10-28-19(24)12-4-1-2-5-14(12)26-28/h6-7H,1-5,8-11,24H2,(H,25,30)/t21-/m0/s1
InChIKeyMYTJRRUAWCWKJU-NRFANRHFSA-N
XLogP3.22
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

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Related Compounds

(4R)-1'-(5-amino-1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080905
(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370596
(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370643
(4R)-1'-[5-amino-1-[1-(oxan-4-yl)propyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370695
(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080903
(4R)-1'-[5-amino-1-[(3-chlorophenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 168272570
(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370625
(4R)-1'-[5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370687
US10093683, Example 135
CID 126568203
US10093683, Example 137
CID 126586032
(4R)-6-chloro-1-[3-cyclopropyl-2-[(6-fluoro-1H-indazol-3-yl)amino]propanoyl]spiro[3,1-benzoxazine-4,3'-piperidine]-2-one
CID 118472065
(4R)-1'-[5-amino-1-(2-propan-2-ylphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370573

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 166086676) is (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c2c(nn1CC(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)CCCC2.
What is the InChIKey of (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is MYTJRRUAWCWKJU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c22-13-6-7-15-17(18(13)23)21(31-20(30)25-15)8-3-9-27(11-21)16(29)10-28-19(24)12-4-1-2-5-14(12)26-28/h6-7H,1-5,8-11,24H2,(H,25,30)/t21-/m0/s1.
What are the key properties of (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 447.90 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 166086676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).