(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C23H26FN5O4 — CID 147604971

IUPAC(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(=O)c4ccccn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H26FN5O4/c1-16(30)5-7-18-15-28(23(32)33-18)17-6-8-21(19(24)14-17)27-11-10-26-29(13-12-27)22(31)20-4-2-3-9-25-20/h2-4,6,8-9,14,18,26H,5,7,10-13,15H2,1H3/t18-/m0/s1
InChIKeyGAWLPRUCCNMBDA-SFHVURJKSA-N
MW455.49 g/mol
LogP2.38
Rot. Bonds6

About (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 147604971) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID147604971
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(=O)c4ccccn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H26FN5O4/c1-16(30)5-7-18-15-28(23(32)33-18)17-6-8-21(19(24)14-17)27-11-10-26-29(13-12-27)22(31)20-4-2-3-9-25-20/h2-4,6,8-9,14,18,26H,5,7,10-13,15H2,1H3/t18-/m0/s1
InChIKeyGAWLPRUCCNMBDA-SFHVURJKSA-N
XLogP2.38
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161486839
(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147879889
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[1-(2-fluorobenzoyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 70891568
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159679596
(5S)-3-[3-fluoro-4-(2-phenacyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159204149
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
(5S)-3-[3-fluoro-4-[2-(furan-2-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159562341
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720
(5S)-3-[3-fluoro-4-(2-propan-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147769623

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 147604971) is (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(=O)c4ccccn4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is GAWLPRUCCNMBDA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-16(30)5-7-18-15-28(23(32)33-18)17-6-8-21(19(24)14-17)27-11-10-26-29(13-12-27)22(31)20-4-2-3-9-25-20/h2-4,6,8-9,14,18,26H,5,7,10-13,15H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 455.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 147604971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).