(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

C30H36FN7O4 — CID 58459444

IUPAC(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESC=C(CC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H](C)NC(=C)c4cn5cccnc5n4)CC3)c(F)c2)C(=O)O1)OCC
InChIInChI=1S/C30H36FN7O4/c1-5-41-20(2)7-9-24-18-38(30(40)42-24)23-8-10-27(25(31)17-23)35-13-15-36(16-14-35)28(39)22(4)33-21(3)26-19-37-12-6-11-32-29(37)34-26/h6,8,10-12,17,19,22,24,33H,2-3,5,7,9,13-16,18H2,1,4H3/t22-,24-/m0/s1
InChIKeyZRZRBTXGPALORP-UPVQGACJSA-N
MW577.66 g/mol
LogP3.82
Rot. Bonds11

About (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 58459444) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID58459444
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESC=C(CC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H](C)NC(=C)c4cn5cccnc5n4)CC3)c(F)c2)C(=O)O1)OCC
InChIInChI=1S/C30H36FN7O4/c1-5-41-20(2)7-9-24-18-38(30(40)42-24)23-8-10-27(25(31)17-23)35-13-15-36(16-14-35)28(39)22(4)33-21(3)26-19-37-12-6-11-32-29(37)34-26/h6,8,10-12,17,19,22,24,33H,2-3,5,7,9,13-16,18H2,1,4H3/t22-,24-/m0/s1
InChIKeyZRZRBTXGPALORP-UPVQGACJSA-N
XLogP3.82
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[(5S)-3-[3-fluoro-4-[4-[(2S)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 46196410
N-[(2S)-1-[4-[4-[(5S)-5-[(1-ethoxyethenylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 90455697
2-fluoroethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459462
N-[(2S)-1-[4-[2-fluoro-4-[(5S)-5-[3-(1,2-oxazol-5-yl)propyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58459434
[(5R)-3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl hydrogen carbonate
CID 70891439
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22141020
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459522
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
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
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158360234
3-[4-[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 145237995

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 58459444) is (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is C=C(CC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H](C)NC(=C)c4cn5cccnc5n4)CC3)c(F)c2)C(=O)O1)OCC.
What is the InChIKey of (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is ZRZRBTXGPALORP-UPVQGACJSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-5-41-20(2)7-9-24-18-38(30(40)42-24)23-8-10-27(25(31)17-23)35-13-15-36(16-14-35)28(39)22(4)33-21(3)26-19-37-12-6-11-32-29(37)34-26/h6,8,10-12,17,19,22,24,33H,2-3,5,7,9,13-16,18H2,1,4H3/t22-,24-/m0/s1.
What are the key properties of (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 577.66 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-ethoxybut-3-enyl)-3-[3-fluoro-4-[4-[(2S)-2-(1-imidazo[1,2-a]pyrimidin-2-ylethenylamino)propanoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58459444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).