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

C24H23ClFN5O3 — CID 167080903

IUPAC(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1ccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)cc1
InChIInChI=1S/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyUWKMEEDDRJBVMR-DEOSSOPVSA-N
MW483.93 g/mol
LogP4.31
Rot. Bonds3

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

(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 167080903) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID167080903
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCc1ccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)cc1
InChIInChI=1S/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyUWKMEEDDRJBVMR-DEOSSOPVSA-N
XLogP4.31
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one 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

CID 167080905
CID 167080905
CID 163370596
CID 163370596
CID 163370643
CID 163370643
CID 163370695
CID 163370695
CID 168272570
CID 168272570
CID 163370625
CID 163370625
CID 165133706
CID 165133706
CID 165133722
CID 165133722
CID 171352516
CID 171352516
CID 171355511
CID 171355511
CID 163370601
CID 163370601
CID 163370687
CID 163370687

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (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) is (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Cc1ccc(Cn2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)cc1.
What is the InChIKey of (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is UWKMEEDDRJBVMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-14-3-5-15(6-4-14)12-31-21(27)16(11-28-31)22(32)30-10-2-9-24(13-30)19-18(29-23(33)34-24)8-7-17(25)20(19)26/h3-8,11H,2,9-10,12-13,27H2,1H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 483.93 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 167080903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).