4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile

C21H21FN4O3 — CID 143555054

IUPAC4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC(C)c1cc(Nc2ccc(N3C[C@H](CN)OC3=O)cc2F)c(=O)ccc1C#N
InChIInChI=1S/C21H21FN4O3/c1-12(2)16-8-19(20(27)6-3-13(16)9-23)25-18-5-4-14(7-17(18)22)26-11-15(10-24)29-21(26)28/h3-8,12,15H,10-11,24H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyLENRFCMJFVPOJX-HNNXBMFYSA-N
MW396.42 g/mol
LogP3.21
Rot. Bonds5

About 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile

4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 143555054) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID143555054
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC(C)c1cc(Nc2ccc(N3C[C@H](CN)OC3=O)cc2F)c(=O)ccc1C#N
InChIInChI=1S/C21H21FN4O3/c1-12(2)16-8-19(20(27)6-3-13(16)9-23)25-18-5-4-14(7-17(18)22)26-11-15(10-24)29-21(26)28/h3-8,12,15H,10-11,24H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyLENRFCMJFVPOJX-HNNXBMFYSA-N
XLogP3.21
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile with MolForge

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Related Compounds

4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 59580233
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(piperidin-4-ylamino)phenyl]-1,3-oxazolidin-2-one
CID 141181958
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143554905
5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one
CID 143555401

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile (CID 143555054) is 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile is CC(C)c1cc(Nc2ccc(N3C[C@H](CN)OC3=O)cc2F)c(=O)ccc1C#N.
What is the InChIKey of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is LENRFCMJFVPOJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-12(2)16-8-19(20(27)6-3-13(16)9-23)25-18-5-4-14(7-17(18)22)26-11-15(10-24)29-21(26)28/h3-8,12,15H,10-11,24H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile?
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 396.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 143555054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).