(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

C16H21F2N5O4 — CID 71043902

IUPAC(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H21F2N5O4/c17-12-5-10(22-8-11(7-19)27-16(22)26)6-13(18)15(12)21-2-1-20-23(4-3-21)14(25)9-24/h5-6,11,20,24H,1-4,7-9,19H2/t11-/m0/s1
InChIKeyCAHBBAJUOJYWPL-NSHDSACASA-N
MW385.37 g/mol
LogP-0.61
Rot. Bonds4

About (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 71043902) has the molecular formula C16H21F2N5O4 and a molecular weight of 385.37 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID71043902
Molecular FormulaC16H21F2N5O4
Molecular Weight385.37 g/mol
Exact Mass385.16
IUPAC Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H21F2N5O4/c17-12-5-10(22-8-11(7-19)27-16(22)26)6-13(18)15(12)21-2-1-20-23(4-3-21)14(25)9-24/h5-6,11,20,24H,1-4,7-9,19H2/t11-/m0/s1
InChIKeyCAHBBAJUOJYWPL-NSHDSACASA-N
XLogP-0.61
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 70891486
methane;O-methyl N-[[(5S)-3-[4-[1-(2-aminoacetyl)-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 158038050
methane;O-methyl N-[[(5S)-3-[3,5-difluoro-4-(1-propanoyl-1,2,5-triazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159929511
(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 25252719
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[1-(2-fluorobenzoyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 70891568
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-hydroxyethyl)-1,2,5-triazepane-1-carboxamide
CID 59531348
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
methane;O-methyl N-[[(5S)-3-[4-[1-[(2S)-2-amino-3-methylbutanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159380340
4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid
CID 76698929
(5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 162194028
5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 71043902) is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is CAHBBAJUOJYWPL-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F2N5O4/c17-12-5-10(22-8-11(7-19)27-16(22)26)6-13(18)15(12)21-2-1-20-23(4-3-21)14(25)9-24/h5-6,11,20,24H,1-4,7-9,19H2/t11-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 385.37 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71043902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).