6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide

C28H24ClF2N7O3 — CID 171352516

IUPAC6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESN#CC1(F)CN(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)C1
InChIInChI=1S/C28H24ClF2N7O3/c29-20-5-6-21-23(24(20)30)28(41-26(40)35-21)7-8-38(16-28)22-9-19(11-34-36-22)25(39)33-10-17-1-3-18(4-2-17)12-37-14-27(31,13-32)15-37/h1-6,9,11H,7-8,10,12,14-16H2,(H,33,39)(H,35,40)/t28-/m1/s1
InChIKeyKPWLERWAIQWKRN-MUUNZHRXSA-N
MW580.00 g/mol
LogP3.91
Rot. Bonds6

About 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide (PubChem CID 171352516) has the molecular formula C28H24ClF2N7O3 and a molecular weight of 580.00 g/mol. Its IUPAC name is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
PubChem CID171352516
Molecular FormulaC28H24ClF2N7O3
Molecular Weight580.00 g/mol
Exact Mass579.16
IUPAC Name6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESN#CC1(F)CN(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)C1
InChIInChI=1S/C28H24ClF2N7O3/c29-20-5-6-21-23(24(20)30)28(41-26(40)35-21)7-8-38(16-28)22-9-19(11-34-36-22)25(39)33-10-17-1-3-18(4-2-17)12-37-14-27(31,13-32)15-37/h1-6,9,11H,7-8,10,12,14-16H2,(H,33,39)(H,35,40)/t28-/m1/s1
InChIKeyKPWLERWAIQWKRN-MUUNZHRXSA-N
XLogP3.91
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.00
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide with MolForge

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Related Compounds

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[[[(2S)-1,1,1-trifluorobutan-2-yl]amino]methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 174240301
4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 165133763
2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
CID 165133737
(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109286
(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109270
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 25175524
(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 170056214
(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086701
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858807
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858798
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 25175362
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 90786562

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?
The IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide (CID 171352516) is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide is N#CC1(F)CN(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)C1.
What is the InChIKey of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?
The InChIKey is KPWLERWAIQWKRN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24ClF2N7O3/c29-20-5-6-21-23(24(20)30)28(41-26(40)35-21)7-8-38(16-28)22-9-19(11-34-36-22)25(39)33-10-17-1-3-18(4-2-17)12-37-14-27(31,13-32)15-37/h1-6,9,11H,7-8,10,12,14-16H2,(H,33,39)(H,35,40)/t28-/m1/s1.
What are the key properties of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide?
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide has a molecular weight of 580.00 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 171352516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).