[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid

C16H18FN3O6 — CID 68806292

IUPAC[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid
SMILESCN(C[C@H]1CN(c2cc(F)c3c(c2)CCOC(=O)N3C)C(=O)O1)C(=O)O
InChIInChI=1S/C16H18FN3O6/c1-18(14(21)22)7-11-8-20(16(24)26-11)10-5-9-3-4-25-15(23)19(2)13(9)12(17)6-10/h5-6,11H,3-4,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyKRWRFCLNFJAEDY-NSHDSACASA-N
MW367.33 g/mol
LogP1.89
Rot. Bonds3

About [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid

[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid (PubChem CID 68806292) has the molecular formula C16H18FN3O6 and a molecular weight of 367.33 g/mol. Its IUPAC name is [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid
PubChem CID68806292
Molecular FormulaC16H18FN3O6
Molecular Weight367.33 g/mol
Exact Mass367.12
IUPAC Name[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid
SMILESCN(C[C@H]1CN(c2cc(F)c3c(c2)CCOC(=O)N3C)C(=O)O1)C(=O)O
InChIInChI=1S/C16H18FN3O6/c1-18(14(21)22)7-11-8-20(16(24)26-11)10-5-9-3-4-25-15(23)19(2)13(9)12(17)6-10/h5-6,11H,3-4,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyKRWRFCLNFJAEDY-NSHDSACASA-N
XLogP1.89
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid with MolForge

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Related Compounds

methyl-[[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamic acid
CID 68806114
N-[[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 23660122
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
(5R)-3-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11536643
(5S)-3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10267740
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22181752
actinium;[3-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 22943605
[(5S)-3-(1-ethyl-7-fluoro-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 162112891
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
[(5S)-3-[3-fluoro-4-(3-methyl-2-sulfanylideneimidazolidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamothioic S-acid
CID 91535704
N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide
CID 155327372

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid?
The IUPAC name of [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid (CID 68806292) is [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid is CN(C[C@H]1CN(c2cc(F)c3c(c2)CCOC(=O)N3C)C(=O)O1)C(=O)O.
What is the InChIKey of [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid?
The InChIKey is KRWRFCLNFJAEDY-NSHDSACASA-N. The full InChI is InChI=1S/C16H18FN3O6/c1-18(14(21)22)7-11-8-20(16(24)26-11)10-5-9-3-4-25-15(23)19(2)13(9)12(17)6-10/h5-6,11H,3-4,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid?
[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid has a molecular weight of 367.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68806292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).