(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

C19H27F2N5O4 — CID 89072784

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(N3CCON(C(=O)CNCCCF)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H27F2N5O4/c20-4-1-5-23-12-18(27)26-7-6-24(8-9-29-26)17-3-2-14(10-16(17)21)25-13-15(11-22)30-19(25)28/h2-3,10,15,23H,1,4-9,11-13,22H2/t15-/m0/s1
InChIKeyBKXIJQNQEQCYEC-HNNXBMFYSA-N
MW427.45 g/mol
LogP0.64
Rot. Bonds8

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 89072784) has the molecular formula C19H27F2N5O4 and a molecular weight of 427.45 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID89072784
Molecular FormulaC19H27F2N5O4
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(N3CCON(C(=O)CNCCCF)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H27F2N5O4/c20-4-1-5-23-12-18(27)26-7-6-24(8-9-29-26)17-3-2-14(10-16(17)21)25-13-15(11-22)30-19(25)28/h2-3,10,15,23H,1,4-9,11-13,22H2/t15-/m0/s1
InChIKeyBKXIJQNQEQCYEC-HNNXBMFYSA-N
XLogP0.64
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 143552092
5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 89072899
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 59975096
N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 161140432
2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76699091
5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-N,N-dimethyl-1,2,5-oxadiazepane-2-carboxamide
CID 152938289
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 158962850

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 89072784) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(N3CCON(C(=O)CNCCCF)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is BKXIJQNQEQCYEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27F2N5O4/c20-4-1-5-23-12-18(27)26-7-6-24(8-9-29-26)17-3-2-14(10-16(17)21)25-13-15(11-22)30-19(25)28/h2-3,10,15,23H,1,4-9,11-13,22H2/t15-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 427.45 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89072784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).