(3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide

C28H31F2N5O6 — CID 171733298

IUPAC(3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide
SMILESCNC(=O)C(CC1CC1)([C@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O)N1CCOC1=O
InChIInChI=1S/C28H31F2N5O6/c1-32-25(38)28(11-16-4-5-16,35-6-7-40-26(35)39)19(8-15-2-3-15)23(36)34-14-27(12-18(34)13-31)24(37)33-22-20(30)9-17(29)10-21(22)41-27/h9-10,15-16,18-19H,2-8,11-12,14H2,1H3,(H,32,38)(H,33,37)/t18-,19+,27+,28?/m0/s1
InChIKeyYELZIICYLZIJBE-CMNBXEFMSA-N
MW571.58 g/mol
LogP2.31
Rot. Bonds8

About (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide

(3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide (PubChem CID 171733298) has the molecular formula C28H31F2N5O6 and a molecular weight of 571.58 g/mol. Its IUPAC name is (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide.

Molecular Properties

Compound Name(3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide
PubChem CID171733298
Molecular FormulaC28H31F2N5O6
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC Name(3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide
SMILESCNC(=O)C(CC1CC1)([C@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O)N1CCOC1=O
InChIInChI=1S/C28H31F2N5O6/c1-32-25(38)28(11-16-4-5-16,35-6-7-40-26(35)39)19(8-15-2-3-15)23(36)34-14-27(12-18(34)13-31)24(37)33-22-20(30)9-17(29)10-21(22)41-27/h9-10,15-16,18-19H,2-8,11-12,14H2,1H3,(H,32,38)(H,33,37)/t18-,19+,27+,28?/m0/s1
InChIKeyYELZIICYLZIJBE-CMNBXEFMSA-N
XLogP2.31
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
The IUPAC name of (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide (CID 171733298) is (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide.
What is the SMILES notation for (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
The canonical SMILES for (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide is CNC(=O)C(CC1CC1)([C@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O)N1CCOC1=O.
What is the InChIKey of (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
The InChIKey is YELZIICYLZIJBE-CMNBXEFMSA-N. The full InChI is InChI=1S/C28H31F2N5O6/c1-32-25(38)28(11-16-4-5-16,35-6-7-40-26(35)39)19(8-15-2-3-15)23(36)34-14-27(12-18(34)13-31)24(37)33-22-20(30)9-17(29)10-21(22)41-27/h9-10,15-16,18-19H,2-8,11-12,14H2,1H3,(H,32,38)(H,33,37)/t18-,19+,27+,28?/m0/s1.
What are the key properties of (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
(3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide has a molecular weight of 571.58 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-2,3-bis(cyclopropylmethyl)-N-methyl-4-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide is sourced from PubChem (CID 171733298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).