4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

C29H23ClF2N4O5S — CID 118472056

IUPAC4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)C(Cc3ccccc3)c3ncc(-c4csc(C(=O)O)c4F)[nH]3)C2)O1
InChIInChI=1S/C29H23ClF2N4O5S/c30-18-7-8-19-21(23(18)32)29(41-28(40)35-19)9-4-10-36(14-29)26(37)16(11-15-5-2-1-3-6-15)25-33-12-20(34-25)17-13-42-24(22(17)31)27(38)39/h1-3,5-8,12-13,16H,4,9-11,14H2,(H,33,34)(H,35,40)(H,38,39)/t16?,29-/m0/s1
InChIKeyMXDQVXFGFBCFEV-GSJMWFLZSA-N
MW613.04 g/mol
LogP6.17
Rot. Bonds6

About 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 118472056) has the molecular formula C29H23ClF2N4O5S and a molecular weight of 613.04 g/mol. Its IUPAC name is 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID118472056
Molecular FormulaC29H23ClF2N4O5S
Molecular Weight613.04 g/mol
Exact Mass612.10
IUPAC Name4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)C(Cc3ccccc3)c3ncc(-c4csc(C(=O)O)c4F)[nH]3)C2)O1
InChIInChI=1S/C29H23ClF2N4O5S/c30-18-7-8-19-21(23(18)32)29(41-28(40)35-19)9-4-10-36(14-29)26(37)16(11-15-5-2-1-3-6-15)25-33-12-20(34-25)17-13-42-24(22(17)31)27(38)39/h1-3,5-8,12-13,16H,4,9-11,14H2,(H,33,34)(H,35,40)(H,38,39)/t16?,29-/m0/s1
InChIKeyMXDQVXFGFBCFEV-GSJMWFLZSA-N
XLogP6.17
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (CID 118472056) is 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)C(Cc3ccccc3)c3ncc(-c4csc(C(=O)O)c4F)[nH]3)C2)O1.
What is the InChIKey of 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is MXDQVXFGFBCFEV-GSJMWFLZSA-N. The full InChI is InChI=1S/C29H23ClF2N4O5S/c30-18-7-8-19-21(23(18)32)29(41-28(40)35-19)9-4-10-36(14-29)26(37)16(11-15-5-2-1-3-6-15)25-33-12-20(34-25)17-13-42-24(22(17)31)27(38)39/h1-3,5-8,12-13,16H,4,9-11,14H2,(H,33,34)(H,35,40)(H,38,39)/t16?,29-/m0/s1.
What are the key properties of 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 613.04 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 118472056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).