N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H18FN5O4 — CID 25050343

IUPACN-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-n3ccc(/C(N)=N\O)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18FN5O4/c1-10(24)20-7-13-9-23(17(25)27-13)12-2-3-15(14(18)6-12)22-5-4-11(8-22)16(19)21-26/h2-6,8,13,26H,7,9H2,1H3,(H2,19,21)(H,20,24)/t13-/m0/s1
InChIKeyHIZDIXJLOJKDMC-ZDUSSCGKSA-N
MW375.36 g/mol
LogP1.17
Rot. Bonds5

About N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 25050343) has the molecular formula C17H18FN5O4 and a molecular weight of 375.36 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID25050343
Molecular FormulaC17H18FN5O4
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-n3ccc(/C(N)=N\O)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18FN5O4/c1-10(24)20-7-13-9-23(17(25)27-13)12-2-3-15(14(18)6-12)22-5-4-11(8-22)16(19)21-26/h2-6,8,13,26H,7,9H2,1H3,(H2,19,21)(H,20,24)/t13-/m0/s1
InChIKeyHIZDIXJLOJKDMC-ZDUSSCGKSA-N
XLogP1.17
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[3-[(E)-methoxyiminomethyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10714429
N-[[(5S)-3-[3-fluoro-4-[3-(methoxyiminomethyl)pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54069801
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[4-[3-(5-acetyl-1,2-oxazol-3-yl)pyrrol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25050036
N-[[(5S)-3-[3-fluoro-4-[(3S,4Z)-3-hydroxy-4-hydroxyiminopiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994648
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CID 10497540
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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N-[[(5S)-3-[3-fluoro-4-(2,2,6,6-tetradeuteriomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158186766

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 25050343) is N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(/C(N)=N\O)c3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is HIZDIXJLOJKDMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN5O4/c1-10(24)20-7-13-9-23(17(25)27-13)12-2-3-15(14(18)6-12)22-5-4-11(8-22)16(19)21-26/h2-6,8,13,26H,7,9H2,1H3,(H2,19,21)(H,20,24)/t13-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 375.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[3-[(E)-N'-hydroxycarbamimidoyl]pyrrol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 25050343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).