2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid

C17H13ClFN3O4 — CID 165133737

IUPAC2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cc(C(=O)O)ccn3)C2)O1
InChIInChI=1S/C17H13ClFN3O4/c18-10-1-2-11-13(14(10)19)17(26-16(25)21-11)4-6-22(8-17)12-7-9(15(23)24)3-5-20-12/h1-3,5,7H,4,6,8H2,(H,21,25)(H,23,24)/t17-/m1/s1
InChIKeyHTAHQOYEIXFFSO-QGZVFWFLSA-N
MW377.76 g/mol
LogP3.24
Rot. Bonds2

About 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid

2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid (PubChem CID 165133737) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
PubChem CID165133737
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Name2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cc(C(=O)O)ccn3)C2)O1
InChIInChI=1S/C17H13ClFN3O4/c18-10-1-2-11-13(14(10)19)17(26-16(25)21-11)4-6-22(8-17)12-7-9(15(23)24)3-5-20-12/h1-3,5,7H,4,6,8H2,(H,21,25)(H,23,24)/t17-/m1/s1
InChIKeyHTAHQOYEIXFFSO-QGZVFWFLSA-N
XLogP3.24
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid (CID 165133737) is 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid is O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cc(C(=O)O)ccn3)C2)O1.
What is the InChIKey of 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid?
The InChIKey is HTAHQOYEIXFFSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c18-10-1-2-11-13(14(10)19)17(26-16(25)21-11)4-6-22(8-17)12-7-9(15(23)24)3-5-20-12/h1-3,5,7H,4,6,8H2,(H,21,25)(H,23,24)/t17-/m1/s1.
What are the key properties of 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid?
2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid has a molecular weight of 377.76 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 165133737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).