1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde

C17H18FN5O3 — CID 143043563

IUPAC1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde
SMILESN/C=C\N(N)C[C@H]1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18FN5O3/c18-15-7-13(1-2-16(15)21-5-3-12(8-21)11-24)23-10-14(26-17(23)25)9-22(20)6-4-19/h1-8,11,14H,9-10,19-20H2/b6-4-/t14-/m0/s1
InChIKeyUDWWPNAYVMKKLY-SDQPKGBYSA-N
MW359.36 g/mol
LogP1.36
Rot. Bonds6

About 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde

1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde (PubChem CID 143043563) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde
PubChem CID143043563
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde
SMILESN/C=C\N(N)C[C@H]1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18FN5O3/c18-15-7-13(1-2-16(15)21-5-3-12(8-21)11-24)23-10-14(26-17(23)25)9-22(20)6-4-19/h1-8,11,14H,9-10,19-20H2/b6-4-/t14-/m0/s1
InChIKeyUDWWPNAYVMKKLY-SDQPKGBYSA-N
XLogP1.36
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-[4-[[(Z)-2-aminoethenyl]amino]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 143043556
5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1,3-oxazolidin-2-one;ethane
CID 142997061
6-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-[4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]morpholin-2-one
CID 142219312
4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbaldehyde;2-[ethyl(methyl)amino]ethanol
CID 142093051
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-sulfanylformamide
CID 87931203
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
4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 143963436
5-[[ethyl-(ethyldiazenyl)amino]methyl]-3-(3-fluoro-4-imidazol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 142276569
5-(aminomethyl)-3-(3-fluoro-4-imidazol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 85281072
(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane
CID 143043570

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde (CID 143043563) is 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde is N/C=C\N(N)C[C@H]1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1.
What is the InChIKey of 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde?
The InChIKey is UDWWPNAYVMKKLY-SDQPKGBYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c18-15-7-13(1-2-16(15)21-5-3-12(8-21)11-24)23-10-14(26-17(23)25)9-22(20)6-4-19/h1-8,11,14H,9-10,19-20H2/b6-4-/t14-/m0/s1.
What are the key properties of 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde?
1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde has a molecular weight of 359.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 143043563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).