methyl N-[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]carbamate

C28H26ClFN6O6 — CID 140773011

IUPACmethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nn1
InChIInChI=1S/C28H26ClFN6O6/c1-41-26(39)33-21-11-10-19(34-35-21)24(37)31-20(14-16-6-3-2-4-7-16)25(38)36-13-5-12-28(15-36)22-18(32-27(40)42-28)9-8-17(29)23(22)30/h2-4,6-11,20H,5,12-15H2,1H3,(H,31,37)(H,32,40)(H,33,35,39)/t20-,28-/m0/s1
InChIKeyVNPODFYAHJHWJB-MMTVBGGISA-N
MW597.00 g/mol
LogP3.87
Rot. Bonds6

About methyl N-[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]carbamate

methyl N-[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]carbamate (PubChem CID 140773011) has the molecular formula C28H26ClFN6O6 and a molecular weight of 597.00 g/mol. Its IUPAC name is methyl N-[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]carbamate.

Molecular Properties

Compound Namemethyl N-[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]carbamate
PubChem CID140773011
Molecular FormulaC28H26ClFN6O6
Molecular Weight597.00 g/mol
Exact Mass596.16
IUPAC Namemethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)nn1
InChIInChI=1S/C28H26ClFN6O6/c1-41-26(39)33-21-11-10-19(34-35-21)24(37)31-20(14-16-6-3-2-4-7-16)25(38)36-13-5-12-28(15-36)22-18(32-27(40)42-28)9-8-17(29)23(22)30/h2-4,6-11,20H,5,12-15H2,1H3,(H,31,37)(H,32,40)(H,33,35,39)/t20-,28-/m0/s1
InChIKeyVNPODFYAHJHWJB-MMTVBGGISA-N
XLogP3.87
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.00
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[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]carbamate?
The IUPAC name of methyl N-[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]carbamate (CID 140773011) is methyl N-[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]carbamate.
What is the SMILES notation for methyl N-[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]carbamate?
The canonical SMILES for methyl N-[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]carbamate is COC(=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 methyl N-[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]carbamate?
The InChIKey is VNPODFYAHJHWJB-MMTVBGGISA-N. The full InChI is InChI=1S/C28H26ClFN6O6/c1-41-26(39)33-21-11-10-19(34-35-21)24(37)31-20(14-16-6-3-2-4-7-16)25(38)36-13-5-12-28(15-36)22-18(32-27(40)42-28)9-8-17(29)23(22)30/h2-4,6-11,20H,5,12-15H2,1H3,(H,31,37)(H,32,40)(H,33,35,39)/t20-,28-/m0/s1.
What are the key properties of methyl N-[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]carbamate?
methyl N-[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]carbamate has a molecular weight of 597.00 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[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]carbamate is sourced from PubChem (CID 140773011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).