(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

C25H25ClFN5O3 — CID 163370573

IUPAC(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
SMILESCC(C)c1ccccc1-n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N
InChIInChI=1S/C25H25ClFN5O3/c1-14(2)15-6-3-4-7-19(15)32-22(28)16(12-29-32)23(33)31-11-5-10-25(13-31)20-18(30-24(34)35-25)9-8-17(26)21(20)27/h3-4,6-9,12,14H,5,10-11,13,28H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyAIWSCHUIVCMLIC-VWLOTQADSA-N
MW497.96 g/mol
LogP5.06
Rot. Bonds3

About (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

(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 (PubChem CID 163370573) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163370573
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name(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
SMILESCC(C)c1ccccc1-n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N
InChIInChI=1S/C25H25ClFN5O3/c1-14(2)15-6-3-4-7-19(15)32-22(28)16(12-29-32)23(33)31-11-5-10-25(13-31)20-18(30-24(34)35-25)9-8-17(26)21(20)27/h3-4,6-9,12,14H,5,10-11,13,28H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyAIWSCHUIVCMLIC-VWLOTQADSA-N
XLogP5.06
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccccc1-n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N.
What is the InChIKey of (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?
The InChIKey is AIWSCHUIVCMLIC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-14(2)15-6-3-4-7-19(15)32-22(28)16(12-29-32)23(33)31-11-5-10-25(13-31)20-18(30-24(34)35-25)9-8-17(26)21(20)27/h3-4,6-9,12,14H,5,10-11,13,28H2,1-2H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.96 g/mol, XLogP of 5.06, 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-(2-propan-2-ylphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).