(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one

C18H22FN5O2 — CID 91502826

IUPAC(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNN)OC3=O)cc2F)CC1C
InChIInChI=1S/C18H22FN5O2/c1-12-10-23(6-5-13(12)8-21-2)17-4-3-14(7-16(17)19)24-11-15(9-22-20)26-18(24)25/h3-4,7-8,12,15,22H,5-6,9-11,20H2,1H3/t12?,15-/m0/s1
InChIKeyOLKABRXXNGLGHR-CVRLYYSRSA-N
MW359.41 g/mol
LogP2.26
Rot. Bonds4

About (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one (PubChem CID 91502826) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one
PubChem CID91502826
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNN)OC3=O)cc2F)CC1C
InChIInChI=1S/C18H22FN5O2/c1-12-10-23(6-5-13(12)8-21-2)17-4-3-14(7-16(17)19)24-11-15(9-22-20)26-18(24)25/h3-4,7-8,12,15,22H,5-6,9-11,20H2,1H3/t12?,15-/m0/s1
InChIKeyOLKABRXXNGLGHR-CVRLYYSRSA-N
XLogP2.26
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90952029
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
N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-iodoacetamide
CID 59754186
2-cyano-N-[[3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312989
N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89259798
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59754063
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
(5R)-3-[3-fluoro-4-[4-(1-isocyanoethylidene)piperidin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59754158
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
(5S)-3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 58361744
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one (CID 91502826) is (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one is [C-]#[N+]C=C1CCN(c2ccc(N3C[C@H](CNN)OC3=O)cc2F)CC1C.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is OLKABRXXNGLGHR-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-12-10-23(6-5-13(12)8-21-2)17-4-3-14(7-16(17)19)24-11-15(9-22-20)26-18(24)25/h3-4,7-8,12,15,22H,5-6,9-11,20H2,1H3/t12?,15-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 359.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 91502826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).