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

C22H26ClFN6O4 — CID 163370574

IUPAC(4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1CCN1CCOCC1
InChIInChI=1S/C22H26ClFN6O4/c23-15-2-3-16-17(18(15)24)22(34-21(32)27-16)4-1-5-29(13-22)20(31)14-12-26-30(19(14)25)7-6-28-8-10-33-11-9-28/h2-3,12H,1,4-11,13,25H2,(H,27,32)/t22-/m0/s1
InChIKeyCKRTWJVJFHYSRB-QFIPXVFZSA-N
MW492.94 g/mol
LogP2.28
Rot. Bonds4

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

(4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370574) has the molecular formula C22H26ClFN6O4 and a molecular weight of 492.94 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370574
Molecular FormulaC22H26ClFN6O4
Molecular Weight492.94 g/mol
Exact Mass492.17
IUPAC Name(4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1CCN1CCOCC1
InChIInChI=1S/C22H26ClFN6O4/c23-15-2-3-16-17(18(15)24)22(34-21(32)27-16)4-1-5-29(13-22)20(31)14-12-26-30(19(14)25)7-6-28-8-10-33-11-9-28/h2-3,12H,1,4-11,13,25H2,(H,27,32)/t22-/m0/s1
InChIKeyCKRTWJVJFHYSRB-QFIPXVFZSA-N
XLogP2.28
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370574) is (4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1CCN1CCOCC1.
What is the InChIKey of (4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is CKRTWJVJFHYSRB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26ClFN6O4/c23-15-2-3-16-17(18(15)24)22(34-21(32)27-16)4-1-5-29(13-22)20(31)14-12-26-30(19(14)25)7-6-28-8-10-33-11-9-28/h2-3,12H,1,4-11,13,25H2,(H,27,32)/t22-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 492.94 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-(2-morpholin-4-ylethyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).