(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide

C19H25FN4O4 — CID 171732899

IUPAC(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
SMILESCN[C@@H](CC(C)C)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1ccc(F)cc1NC2=O
InChIInChI=1S/C19H25FN4O4/c1-10(2)6-13(22-3)17(26)24-9-19(8-14(24)16(21)25)18(27)23-12-7-11(20)4-5-15(12)28-19/h4-5,7,10,13-14,22H,6,8-9H2,1-3H3,(H2,21,25)(H,23,27)/t13-,14-,19+/m0/s1
InChIKeyCGBDURLZWMCRMN-CKFHNAJUSA-N
MW392.43 g/mol
LogP0.62
Rot. Bonds5

About (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide

(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171732899) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
PubChem CID171732899
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
SMILESCN[C@@H](CC(C)C)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1ccc(F)cc1NC2=O
InChIInChI=1S/C19H25FN4O4/c1-10(2)6-13(22-3)17(26)24-9-19(8-14(24)16(21)25)18(27)23-12-7-11(20)4-5-15(12)28-19/h4-5,7,10,13-14,22H,6,8-9H2,1-3H3,(H2,21,25)(H,23,27)/t13-,14-,19+/m0/s1
InChIKeyCGBDURLZWMCRMN-CKFHNAJUSA-N
XLogP0.62
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]carbamic acid
CID 174241810
tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
CID 171550103
(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-(methylamino)propanoyl]-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171550092
(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171733073
(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 174241901
N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241854
(2'S,3R)-1'-[5-methyl-2-(methylamino)hexanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 175232346
(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide
CID 171550110
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241879
(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide
CID 171733560
benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164777020
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733531

Frequently Asked Questions

What is the IUPAC name of (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide (CID 171732899) is (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide is CN[C@@H](CC(C)C)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1ccc(F)cc1NC2=O.
What is the InChIKey of (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is CGBDURLZWMCRMN-CKFHNAJUSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-10(2)6-13(22-3)17(26)24-9-19(8-14(24)16(21)25)18(27)23-12-7-11(20)4-5-15(12)28-19/h4-5,7,10,13-14,22H,6,8-9H2,1-3H3,(H2,21,25)(H,23,27)/t13-,14-,19+/m0/s1.
What are the key properties of (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?
(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171732899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).