(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C20H24F2N4O4 — CID 152918778

IUPAC(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN4CC(=O)CN4CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H24F2N4O4/c1-13(27)2-3-16-12-26(20(29)30-16)14-8-17(21)19(18(22)9-14)23-4-6-24-10-15(28)11-25(24)7-5-23/h8-9,16H,2-7,10-12H2,1H3/t16-/m0/s1
InChIKeyUIQLKCQGQOQIFQ-INIZCTEOSA-N
MW422.43 g/mol
LogP1.58
Rot. Bonds5

About (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 152918778) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID152918778
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN4CC(=O)CN4CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H24F2N4O4/c1-13(27)2-3-16-12-26(20(29)30-16)14-8-17(21)19(18(22)9-14)23-4-6-24-10-15(28)11-25(24)7-5-23/h8-9,16H,2-7,10-12H2,1H3/t16-/m0/s1
InChIKeyUIQLKCQGQOQIFQ-INIZCTEOSA-N
XLogP1.58
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 159158800
2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
CID 157419259
(5S)-3-[3,5-difluoro-4-[2-(4-fluorobutanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161202931
(5S)-3-[3,5-difluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147401622
(5S)-3-[3,5-difluoro-4-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147414445
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
methane;O-methyl 3-[(5S)-3-[4-[2-[5-[2,6-difluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carbonyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159765123
3-(3-fluoro-4-propan-2-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58277102
(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
CID 157071806
(5S)-3-[3,5-difluoro-4-[2-(2-methylpropanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 148969065
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 160913141

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 152918778) is (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN4CC(=O)CN4CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is UIQLKCQGQOQIFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-13(27)2-3-16-12-26(20(29)30-16)14-8-17(21)19(18(22)9-14)23-4-6-24-10-15(28)11-25(24)7-5-23/h8-9,16H,2-7,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 422.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 152918778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).