(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H40FN5O6 — CID 169193351

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)CC1CCOCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)ccc3NC1=O)C2(C)C
InChIInChI=1S/C31H40FN5O6/c1-16(2)26(36-24(38)11-17-7-9-42-10-8-17)30(41)37-15-20-25(31(20,3)4)27(37)29(40)34-19(14-33)13-23-28(39)35-21-6-5-18(32)12-22(21)43-23/h5-6,12,16-17,19-20,23,25-27H,7-11,13,15H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t19-,20-,23-,25-,26-,27-/m0/s1
InChIKeyJLKWCXTVSFOQEE-SXHJYDLJSA-N
MW597.69 g/mol
LogP2.36
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193351) has the molecular formula C31H40FN5O6 and a molecular weight of 597.69 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193351
Molecular FormulaC31H40FN5O6
Molecular Weight597.69 g/mol
Exact Mass597.30
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)CC1CCOCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)ccc3NC1=O)C2(C)C
InChIInChI=1S/C31H40FN5O6/c1-16(2)26(36-24(38)11-17-7-9-42-10-8-17)30(41)37-15-20-25(31(20,3)4)27(37)29(40)34-19(14-33)13-23-28(39)35-21-6-5-18(32)12-22(21)43-23/h5-6,12,16-17,19-20,23,25-27H,7-11,13,15H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t19-,20-,23-,25-,26-,27-/m0/s1
InChIKeyJLKWCXTVSFOQEE-SXHJYDLJSA-N
XLogP2.36
TPSA149.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193351) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)CC1CCOCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)ccc3NC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JLKWCXTVSFOQEE-SXHJYDLJSA-N. The full InChI is InChI=1S/C31H40FN5O6/c1-16(2)26(36-24(38)11-17-7-9-42-10-8-17)30(41)37-15-20-25(31(20,3)4)27(37)29(40)34-19(14-33)13-23-28(39)35-21-6-5-18(32)12-22(21)43-23/h5-6,12,16-17,19-20,23,25-27H,7-11,13,15H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t19-,20-,23-,25-,26-,27-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 2.36, 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)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).