(5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C25H23FN4O4S — CID 67348783

IUPAC(5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESO=C1CSc2ccc(N3C[C@H](CCCN[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1
InChIInChI=1S/C25H23FN4O4S/c26-17-6-3-14-4-8-22(32)30-12-19(23(17)24(14)30)27-9-1-2-16-11-29(25(33)34-16)15-5-7-20-18(10-15)28-21(31)13-35-20/h3-8,10,16,19,27H,1-2,9,11-13H2,(H,28,31)/t16-,19-/m0/s1
InChIKeyOODJPMXNQZTABC-LPHOPBHVSA-N
MW494.55 g/mol
LogP3.63
Rot. Bonds6

About (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 67348783) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID67348783
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name(5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESO=C1CSc2ccc(N3C[C@H](CCCN[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1
InChIInChI=1S/C25H23FN4O4S/c26-17-6-3-14-4-8-22(32)30-12-19(23(17)24(14)30)27-9-1-2-16-11-29(25(33)34-16)15-5-7-20-18(10-15)28-21(31)13-35-20/h3-8,10,16,19,27H,1-2,9,11-13H2,(H,28,31)/t16-,19-/m0/s1
InChIKeyOODJPMXNQZTABC-LPHOPBHVSA-N
XLogP3.63
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67351404
(5R)-5-[3-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67349868
5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)amino]-1-hydroxypropyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45381109
(5R)-5-[[2-(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)ethylamino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67349051
(2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid
CID 142764716
(5R)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]-(2-hydroxyethyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 140628365
(5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67349520
(5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67348508
5-[3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350282
(5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45381334
(5R)-5-[3-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350984
(5R)-5-[3-[(5-chloro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)amino]propyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)-1,3-oxazolidin-2-one
CID 67350157

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 67348783) is (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is O=C1CSc2ccc(N3C[C@H](CCCN[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1.
What is the InChIKey of (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is OODJPMXNQZTABC-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c26-17-6-3-14-4-8-22(32)30-12-19(23(17)24(14)30)27-9-1-2-16-11-29(25(33)34-16)15-5-7-20-18(10-15)28-21(31)13-35-20/h3-8,10,16,19,27H,1-2,9,11-13H2,(H,28,31)/t16-,19-/m0/s1.
What are the key properties of (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
(5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 494.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[[(3R)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67348783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).