(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane

C17H26FN5O2 — CID 143043570

IUPAC(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane
SMILESN.N/C=C\NCC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN4O2.H3N/c18-15-11-13(3-4-16(15)21-9-1-2-10-21)22-12-14(24-17(22)23)5-7-20-8-6-19;/h3-4,6,8,11,14,20H,1-2,5,7,9-10,12,19H2;1H3/b8-6-;/t14-;/m0./s1
InChIKeyNPPZJVHOMDAYJY-JPBYVTLPSA-N
MW351.43 g/mol
LogP2.32
Rot. Bonds6

About (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane

(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane (PubChem CID 143043570) has the molecular formula C17H26FN5O2 and a molecular weight of 351.43 g/mol. Its IUPAC name is (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane.

Molecular Properties

Compound Name(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane
PubChem CID143043570
Molecular FormulaC17H26FN5O2
Molecular Weight351.43 g/mol
Exact Mass351.21
IUPAC Name(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane
SMILESN.N/C=C\NCC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN4O2.H3N/c18-15-11-13(3-4-16(15)21-9-1-2-10-21)22-12-14(24-17(22)23)5-7-20-8-6-19;/h3-4,6,8,11,14,20H,1-2,5,7,9-10,12,19H2;1H3/b8-6-;/t14-;/m0./s1
InChIKeyNPPZJVHOMDAYJY-JPBYVTLPSA-N
XLogP2.32
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
2-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]ethylthiourea
CID 87780523
(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-[4-[[(Z)-2-aminoethenyl]amino]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 143043556
N-[2-[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]acetamide
CID 166925912
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane?
The IUPAC name of (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane (CID 143043570) is (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane.
What is the SMILES notation for (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane?
The canonical SMILES for (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane is N.N/C=C\NCC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane?
The InChIKey is NPPZJVHOMDAYJY-JPBYVTLPSA-N. The full InChI is InChI=1S/C17H23FN4O2.H3N/c18-15-11-13(3-4-16(15)21-9-1-2-10-21)22-12-14(24-17(22)23)5-7-20-8-6-19;/h3-4,6,8,11,14,20H,1-2,5,7,9-10,12,19H2;1H3/b8-6-;/t14-;/m0./s1.
What are the key properties of (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane?
(5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane has a molecular weight of 351.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[[(Z)-2-aminoethenyl]amino]ethyl]-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one;azane is sourced from PubChem (CID 143043570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).