5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide

C18H20F2N6O4 — CID 70887920

IUPAC5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H20F2N6O4/c1-11-10-25(18(28)30-11)12-8-13(19)16(14(20)9-12)24-4-3-21-26(6-5-24)17(27)22-15-2-7-29-23-15/h2,7-9,11,21H,3-6,10H2,1H3,(H,22,23,27)/t11-/m0/s1
InChIKeyUYHFQLNXVCRYPC-NSHDSACASA-N
MW422.39 g/mol
LogP2.16
Rot. Bonds3

About 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide

5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide (PubChem CID 70887920) has the molecular formula C18H20F2N6O4 and a molecular weight of 422.39 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide
PubChem CID70887920
Molecular FormulaC18H20F2N6O4
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H20F2N6O4/c1-11-10-25(18(28)30-11)12-8-13(19)16(14(20)9-12)24-4-3-21-26(6-5-24)17(27)22-15-2-7-29-23-15/h2,7-9,11,21H,3-6,10H2,1H3,(H,22,23,27)/t11-/m0/s1
InChIKeyUYHFQLNXVCRYPC-NSHDSACASA-N
XLogP2.16
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide with MolForge

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Related Compounds

O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 25255047
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
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
1-[4-[(5R)-5-[[[(Z)-2-aminoethenyl]-(methylideneamino)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-5-carboxamide
CID 70848461
(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
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
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-methylquinolin-4-yl)-1,2,5-triazepane-1-carboxamide
CID 25254406
(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-[3,5-difluoro-4-(1-propanoyl-1,2,5-triazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159929511
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide (CID 70887920) is 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide is C[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide?
The InChIKey is UYHFQLNXVCRYPC-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F2N6O4/c1-11-10-25(18(28)30-11)12-8-13(19)16(14(20)9-12)24-4-3-21-26(6-5-24)17(27)22-15-2-7-29-23-15/h2,7-9,11,21H,3-6,10H2,1H3,(H,22,23,27)/t11-/m0/s1.
What are the key properties of 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide?
5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(1,2-oxazol-3-yl)-1,2,5-triazepane-1-carboxamide is sourced from PubChem (CID 70887920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).