N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C27H31FN4O4 — CID 143007011

IUPACN-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC=C/C=C(\C/C=N/CCOCc1ccccn1)C1=C(F)CC=C(N2CC(CNC(C)=O)OC2=O)C=C1
InChIInChI=1S/C27H31FN4O4/c1-3-6-21(12-14-29-15-16-35-19-22-7-4-5-13-30-22)25-10-8-23(9-11-26(25)28)32-18-24(36-27(32)34)17-31-20(2)33/h3-10,13-14,24H,1,11-12,15-19H2,2H3,(H,31,33)/b21-6+,29-14+
InChIKeyBQSNIDQVTRRGLU-WLKISAQBSA-N
MW494.57 g/mol
LogP4.20
Rot. Bonds12

About N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 143007011) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID143007011
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC NameN-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC=C/C=C(\C/C=N/CCOCc1ccccn1)C1=C(F)CC=C(N2CC(CNC(C)=O)OC2=O)C=C1
InChIInChI=1S/C27H31FN4O4/c1-3-6-21(12-14-29-15-16-35-19-22-7-4-5-13-30-22)25-10-8-23(9-11-26(25)28)32-18-24(36-27(32)34)17-31-20(2)33/h3-10,13-14,24H,1,11-12,15-19H2,2H3,(H,31,33)/b21-6+,29-14+
InChIKeyBQSNIDQVTRRGLU-WLKISAQBSA-N
XLogP4.20
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-N-cyclohexyl-4-methyl-5-pyridin-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carboxamide
CID 11652659
(2R,6R)-3-oxa-5,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-one
CID 44324097
N-[[(5S)-3-[3-fluoro-4-(5-pyridin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44334764
N-[[(5S)-3-[3-fluoro-4-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44334765
pyridin-2-ylmethyl (2S)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118722328
2-[(Pyrrolidin-3-yloxy)methyl]pyridine
CID 62327743
N-[2-[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-1H-pyrrol-3-yl]acetamide
CID 178411139
(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(1H-pyrrol-2-yl)-1,3-oxazolidin-2-one
CID 178411141
butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-pyridin-2-ylpenta-2,4-dienoate
CID 138965796
N-methyl-2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanamine
CID 56871589
3-Methyl-1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]butan-1-one
CID 71850064
1-pyridin-2-ylethyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 84601041

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 143007011) is N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C=C/C=C(\C/C=N/CCOCc1ccccn1)C1=C(F)CC=C(N2CC(CNC(C)=O)OC2=O)C=C1.
What is the InChIKey of N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is BQSNIDQVTRRGLU-WLKISAQBSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-3-6-21(12-14-29-15-16-35-19-22-7-4-5-13-30-22)25-10-8-23(9-11-26(25)28)32-18-24(36-27(32)34)17-31-20(2)33/h3-10,13-14,24H,1,11-12,15-19H2,2H3,(H,31,33)/b21-6+,29-14+.
What are the key properties of N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 494.57 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 143007011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).