(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H32F3N5O6 — CID 169193187

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4ccc(F)cc4NC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)[C@@H]3CCOC3)C[C@@H]21
InChIInChI=1S/C28H32F3N5O6/c1-28(2)16-11-36(27(40)18(9-21(30)31)35-24(37)13-5-6-41-12-13)23(22(16)28)26(39)33-15(10-32)8-20-25(38)34-17-7-14(29)3-4-19(17)42-20/h3-4,7,13,15-16,18,20-23H,5-6,8-9,11-12H2,1-2H3,(H,33,39)(H,34,38)(H,35,37)/t13-,15+,16+,18+,20+,22+,23+/m1/s1
InChIKeyIDIZVXBMVZOPOC-GCMOCLRLSA-N
MW591.59 g/mol
LogP1.58
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193187) has the molecular formula C28H32F3N5O6 and a molecular weight of 591.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193187
Molecular FormulaC28H32F3N5O6
Molecular Weight591.59 g/mol
Exact Mass591.23
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4ccc(F)cc4NC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)[C@@H]3CCOC3)C[C@@H]21
InChIInChI=1S/C28H32F3N5O6/c1-28(2)16-11-36(27(40)18(9-21(30)31)35-24(37)13-5-6-41-12-13)23(22(16)28)26(39)33-15(10-32)8-20-25(38)34-17-7-14(29)3-4-19(17)42-20/h3-4,7,13,15-16,18,20-23H,5-6,8-9,11-12H2,1-2H3,(H,33,39)(H,34,38)(H,35,37)/t13-,15+,16+,18+,20+,22+,23+/m1/s1
InChIKeyIDIZVXBMVZOPOC-GCMOCLRLSA-N
XLogP1.58
TPSA149.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193187) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3Oc4ccc(F)cc4NC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)[C@@H]3CCOC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is IDIZVXBMVZOPOC-GCMOCLRLSA-N. The full InChI is InChI=1S/C28H32F3N5O6/c1-28(2)16-11-36(27(40)18(9-21(30)31)35-24(37)13-5-6-41-12-13)23(22(16)28)26(39)33-15(10-32)8-20-25(38)34-17-7-14(29)3-4-19(17)42-20/h3-4,7,13,15-16,18,20-23H,5-6,8-9,11-12H2,1-2H3,(H,33,39)(H,34,38)(H,35,37)/t13-,15+,16+,18+,20+,22+,23+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).