methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate

C24H26FN7O6S — CID 25253623

IUPACmethyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate
SMILESCOC(=O)Nc1cnc2c(c1)c(=O)n1n2CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CC1
InChIInChI=1S/C24H26FN7O6S/c1-36-22(34)28-14-9-17-20(26-11-14)31-7-5-29(6-8-32(31)21(17)33)19-4-3-15(10-18(19)25)30-13-16(38-24(30)35)12-27-23(39)37-2/h3-4,9-11,16H,5-8,12-13H2,1-2H3,(H,27,39)(H,28,34)/t16-/m0/s1
InChIKeyAHJVRRXXCAGFKY-INIZCTEOSA-N
MW559.58 g/mol
LogP1.88
Rot. Bonds5

About methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate

methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate (PubChem CID 25253623) has the molecular formula C24H26FN7O6S and a molecular weight of 559.58 g/mol. Its IUPAC name is methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate
PubChem CID25253623
Molecular FormulaC24H26FN7O6S
Molecular Weight559.58 g/mol
Exact Mass559.16
IUPAC Namemethyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate
SMILESCOC(=O)Nc1cnc2c(c1)c(=O)n1n2CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CC1
InChIInChI=1S/C24H26FN7O6S/c1-36-22(34)28-14-9-17-20(26-11-14)31-7-5-29(6-8-32(31)21(17)33)19-4-3-15(10-18(19)25)30-13-16(38-24(30)35)12-27-23(39)37-2/h3-4,9-11,16H,5-8,12-13H2,1-2H3,(H,27,39)(H,28,34)/t16-/m0/s1
InChIKeyAHJVRRXXCAGFKY-INIZCTEOSA-N
XLogP1.88
TPSA132.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate with MolForge

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Related Compounds

O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 162257180
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713323
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11583499
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015
O-methyl N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90959567
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 74434928
N-[[3-[3-fluoro-4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629593

Frequently Asked Questions

What is the IUPAC name of methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate?
The IUPAC name of methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate (CID 25253623) is methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate.
What is the SMILES notation for methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate?
The canonical SMILES for methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate is COC(=O)Nc1cnc2c(c1)c(=O)n1n2CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CC1.
What is the InChIKey of methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate?
The InChIKey is AHJVRRXXCAGFKY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN7O6S/c1-36-22(34)28-14-9-17-20(26-11-14)31-7-5-29(6-8-32(31)21(17)33)19-4-3-15(10-18(19)25)30-13-16(38-24(30)35)12-27-23(39)37-2/h3-4,9-11,16H,5-8,12-13H2,1-2H3,(H,27,39)(H,28,34)/t16-/m0/s1.
What are the key properties of methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate?
methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate has a molecular weight of 559.58 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[12-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-5-yl]carbamate is sourced from PubChem (CID 25253623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).