[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid

C27H24ClFN6O6 — CID 126568049

IUPAC[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nn1
InChIInChI=1S/C27H24ClFN6O6/c28-16-7-8-17-21(22(16)29)27(41-26(40)31-17)11-4-12-35(14-27)24(37)19(13-15-5-2-1-3-6-15)30-23(36)18-9-10-20(34-33-18)32-25(38)39/h1-3,5-10,19H,4,11-14H2,(H,30,36)(H,31,40)(H,32,34)(H,38,39)/t19-,27-/m0/s1
InChIKeyHWRXZQJFRNXXAF-PPHZAIPVSA-N
MW582.98 g/mol
LogP3.78
Rot. Bonds6

About [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid

[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid (PubChem CID 126568049) has the molecular formula C27H24ClFN6O6 and a molecular weight of 582.98 g/mol. Its IUPAC name is [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid
PubChem CID126568049
Molecular FormulaC27H24ClFN6O6
Molecular Weight582.98 g/mol
Exact Mass582.14
IUPAC Name[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nn1
InChIInChI=1S/C27H24ClFN6O6/c28-16-7-8-17-21(22(16)29)27(41-26(40)31-17)11-4-12-35(14-27)24(37)19(13-15-5-2-1-3-6-15)30-23(36)18-9-10-20(34-33-18)32-25(38)39/h1-3,5-10,19H,4,11-14H2,(H,30,36)(H,31,40)(H,32,34)(H,38,39)/t19-,27-/m0/s1
InChIKeyHWRXZQJFRNXXAF-PPHZAIPVSA-N
XLogP3.78
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.98
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid?
The IUPAC name of [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid (CID 126568049) is [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid.
What is the SMILES notation for [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid?
The canonical SMILES for [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid is O=C(O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nn1.
What is the InChIKey of [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid?
The InChIKey is HWRXZQJFRNXXAF-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H24ClFN6O6/c28-16-7-8-17-21(22(16)29)27(41-26(40)31-17)11-4-12-35(14-27)24(37)19(13-15-5-2-1-3-6-15)30-23(36)18-9-10-20(34-33-18)32-25(38)39/h1-3,5-10,19H,4,11-14H2,(H,30,36)(H,31,40)(H,32,34)(H,38,39)/t19-,27-/m0/s1.
What are the key properties of [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid?
[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid has a molecular weight of 582.98 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid is sourced from PubChem (CID 126568049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).