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

C23H21ClFN5O4 — CID 166086631

IUPAC(4R)-1'-[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESCOc1ccc(-c2cc(N)n(CC(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)n2)cc1
InChIInChI=1S/C23H21ClFN5O4/c1-33-14-4-2-13(3-5-14)17-10-18(26)30(28-17)11-19(31)29-9-8-23(12-29)20-16(27-22(32)34-23)7-6-15(24)21(20)25/h2-7,10H,8-9,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyDAVBSJWZGIULID-QHCPKHFHSA-N
MW485.90 g/mol
LogP3.62
Rot. Bonds4

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

(4R)-1'-[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086631) has the molecular formula C23H21ClFN5O4 and a molecular weight of 485.90 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-(4-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-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086631
Molecular FormulaC23H21ClFN5O4
Molecular Weight485.90 g/mol
Exact Mass485.13
IUPAC Name(4R)-1'-[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESCOc1ccc(-c2cc(N)n(CC(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)n2)cc1
InChIInChI=1S/C23H21ClFN5O4/c1-33-14-4-2-13(3-5-14)17-10-18(26)30(28-17)11-19(31)29-9-8-23(12-29)20-16(27-22(32)34-23)7-6-15(24)21(20)25/h2-7,10H,8-9,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyDAVBSJWZGIULID-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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-3-(4-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-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086631) is (4R)-1'-[2-[5-amino-3-(4-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-(4-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-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is COc1ccc(-c2cc(N)n(CC(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)n2)cc1.
What is the InChIKey of (4R)-1'-[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is DAVBSJWZGIULID-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFN5O4/c1-33-14-4-2-13(3-5-14)17-10-18(26)30(28-17)11-19(31)29-9-8-23(12-29)20-16(27-22(32)34-23)7-6-15(24)21(20)25/h2-7,10H,8-9,11-12,26H2,1H3,(H,27,32)/t23-/m0/s1.
What are the key properties of (4R)-1'-[2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-[5-amino-3-(4-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-(4-methoxyphenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).