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

C23H21ClFN5O4 — CID 163370591

IUPAC(4R)-1'-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCOc1ccc(-n2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)cc1
InChIInChI=1S/C23H21ClFN5O4/c1-33-14-5-3-13(4-6-14)30-20(26)15(11-27-30)21(31)29-10-2-9-23(12-29)18-17(28-22(32)34-23)8-7-16(24)19(18)25/h3-8,11H,2,9-10,12,26H2,1H3,(H,28,32)/t23-/m0/s1
InChIKeyLTBCGGKXMNAICR-QHCPKHFHSA-N
MW485.90 g/mol
LogP3.95
Rot. Bonds3

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

(4R)-1'-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370591) has the molecular formula C23H21ClFN5O4 and a molecular weight of 485.90 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(4-methoxyphenyl)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-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370591
Molecular FormulaC23H21ClFN5O4
Molecular Weight485.90 g/mol
Exact Mass485.13
IUPAC Name(4R)-1'-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCOc1ccc(-n2ncc(C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2N)cc1
InChIInChI=1S/C23H21ClFN5O4/c1-33-14-5-3-13(4-6-14)30-20(26)15(11-27-30)21(31)29-10-2-9-23(12-29)18-17(28-22(32)34-23)8-7-16(24)19(18)25/h3-8,11H,2,9-10,12,26H2,1H3,(H,28,32)/t23-/m0/s1
InChIKeyLTBCGGKXMNAICR-QHCPKHFHSA-N
XLogP3.95
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-(4-methoxyphenyl)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-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370591) is (4R)-1'-[5-amino-1-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is COc1ccc(-n2ncc(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-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is LTBCGGKXMNAICR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O4/c1-33-14-5-3-13(4-6-14)30-20(26)15(11-27-30)21(31)29-10-2-9-23(12-29)18-17(28-22(32)34-23)8-7-16(24)19(18)25/h3-8,11H,2,9-10,12,26H2,1H3,(H,28,32)/t23-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 485.90 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).