1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

C24H19F2N3O4S — CID 58551815

IUPAC1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
SMILESN#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C24H19F2N3O4S/c25-23(26)34(31,32)18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)33-24/h1-10,23H,11-14H2
InChIKeyVUPRLAMNLZRYLI-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.87
Rot. Bonds3

About 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile (PubChem CID 58551815) has the molecular formula C24H19F2N3O4S and a molecular weight of 483.50 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
PubChem CID58551815
Molecular FormulaC24H19F2N3O4S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
SMILESN#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C24H19F2N3O4S/c25-23(26)34(31,32)18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)33-24/h1-10,23H,11-14H2
InChIKeyVUPRLAMNLZRYLI-UHFFFAOYSA-N
XLogP3.87
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile (CID 58551815) is 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile is N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
The InChIKey is VUPRLAMNLZRYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4S/c25-23(26)34(31,32)18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)33-24/h1-10,23H,11-14H2.
What are the key properties of 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile?
1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile has a molecular weight of 483.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile is sourced from PubChem (CID 58551815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).