(4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C23H21ClFN5O4 — CID 166086654

IUPAC(4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESCOc1cccc(-c2cc(N)n(CC(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)n2)c1
InChIInChI=1S/C23H21ClFN5O4/c1-33-14-4-2-3-13(9-14)17-10-18(26)30(28-17)11-19(31)29-8-7-23(12-29)20-16(27-22(32)34-23)6-5-15(24)21(20)25/h2-6,9-10H,7-8,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyKOOBABMFEUTOLA-QHCPKHFHSA-N
MW485.90 g/mol
LogP3.62
Rot. Bonds4

About (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

(4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086654) has the molecular formula C23H21ClFN5O4 and a molecular weight of 485.90 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086654
Molecular FormulaC23H21ClFN5O4
Molecular Weight485.90 g/mol
Exact Mass485.13
IUPAC Name(4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESCOc1cccc(-c2cc(N)n(CC(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)n2)c1
InChIInChI=1S/C23H21ClFN5O4/c1-33-14-4-2-3-13(9-14)17-10-18(26)30(28-17)11-19(31)29-8-7-23(12-29)20-16(27-22(32)34-23)6-5-15(24)21(20)25/h2-6,9-10H,7-8,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyKOOBABMFEUTOLA-QHCPKHFHSA-N
XLogP3.62
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4R)-6-chloro-1'-[3-cyclopropyl-2-[[6-fluoro-1-[(4-methoxyphenyl)methyl]indazol-3-yl]amino]propanoyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 126568032
(4R)-1'-[5-amino-1-(2-methoxyphenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370577
(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
(4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370622
(4R)-1'-[5-amino-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370652
(4R)-1'-[5-amino-1-[(2-methoxyphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370661
(4R)-1'-[2-(3-amino-4H-indeno[1,2-c]pyrazol-2-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086620
(4R)-1'-[2-(5-amino-3-pyridin-2-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086621
(4R)-1'-[2-(5-amino-3-pyridazin-3-ylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086622
(4R)-1'-[2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 166086623
(4R)-1'-[2-[5-amino-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086625
(4R)-1'-[2-[5-amino-3-(1,3-benzodioxol-5-yl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086626

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086654) is (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is COc1cccc(-c2cc(N)n(CC(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)n2)c1.
What is the InChIKey of (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is KOOBABMFEUTOLA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O4/c1-33-14-4-2-3-13(9-14)17-10-18(26)30(28-17)11-19(31)29-8-7-23(12-29)20-16(27-22(32)34-23)6-5-15(24)21(20)25/h2-6,9-10H,7-8,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1.
What are the key properties of (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 485.90 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-[5-amino-3-(3-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).