(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

C20H25F2N7O4 — CID 70891486

IUPAC(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
SMILESNC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CNCc4cnoc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H25F2N7O4/c21-16-5-14(28-11-15(7-23)33-20(28)31)6-17(22)19(16)27-2-1-25-29(4-3-27)18(30)10-24-8-13-9-26-32-12-13/h5-6,9,12,15,24-25H,1-4,7-8,10-11,23H2/t15-/m0/s1
InChIKeyNPSNLVSRBNWBSU-HNNXBMFYSA-N
MW465.46 g/mol
LogP0.18
Rot. Bonds7

About (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

(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 (PubChem CID 70891486) has the molecular formula C20H25F2N7O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70891486
Molecular FormulaC20H25F2N7O4
Molecular Weight465.46 g/mol
Exact Mass465.19
IUPAC Name(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
SMILESNC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CNCc4cnoc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H25F2N7O4/c21-16-5-14(28-11-15(7-23)33-20(28)31)6-17(22)19(16)27-2-1-25-29(4-3-27)18(30)10-24-8-13-9-26-32-12-13/h5-6,9,12,15,24-25H,1-4,7-8,10-11,23H2/t15-/m0/s1
InChIKeyNPSNLVSRBNWBSU-HNNXBMFYSA-N
XLogP0.18
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
2,2-difluoro-N-[[3-[3-fluoro-4-[1-[2-(1,2-oxazol-4-ylmethylamino)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76699084
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-[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 143999356
5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane
CID 159136912
pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate
CID 59531598
(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
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[1-[2-(1,3,4-thiadiazol-2-yl)acetyl]-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 147642901
O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 158230420

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CNCc4cnoc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (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?
The InChIKey is NPSNLVSRBNWBSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25F2N7O4/c21-16-5-14(28-11-15(7-23)33-20(28)31)6-17(22)19(16)27-2-1-25-29(4-3-27)18(30)10-24-8-13-9-26-32-12-13/h5-6,9,12,15,24-25H,1-4,7-8,10-11,23H2/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.46 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70891486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).