5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide

C17H23FN6O4 — CID 163558720

IUPAC5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN6O4/c1-11(25)20-9-13-10-23(17(27)28-13)12-2-3-15(14(18)8-12)22-5-4-21-24(7-6-22)16(19)26/h2-3,8,13,21H,4-7,9-10H2,1H3,(H2,19,26)(H,20,25)
InChIKeyFPISXMXYHZZPOL-UHFFFAOYSA-N
MW394.41 g/mol
LogP-0.01
Rot. Bonds4

About 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide

5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide (PubChem CID 163558720) has the molecular formula C17H23FN6O4 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide.

Molecular Properties

Compound Name5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
PubChem CID163558720
Molecular FormulaC17H23FN6O4
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H23FN6O4/c1-11(25)20-9-13-10-23(17(27)28-13)12-2-3-15(14(18)8-12)22-5-4-21-24(7-6-22)16(19)26/h2-3,8,13,21H,4-7,9-10H2,1H3,(H2,19,26)(H,20,25)
InChIKeyFPISXMXYHZZPOL-UHFFFAOYSA-N
XLogP-0.01
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757770
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
[1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium
CID 143551857
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide?
The IUPAC name of 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide (CID 163558720) is 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide.
What is the SMILES notation for 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide?
The canonical SMILES for 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide is CC(=O)NCC1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide?
The InChIKey is FPISXMXYHZZPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O4/c1-11(25)20-9-13-10-23(17(27)28-13)12-2-3-15(14(18)8-12)22-5-4-21-24(7-6-22)16(19)26/h2-3,8,13,21H,4-7,9-10H2,1H3,(H2,19,26)(H,20,25).
What are the key properties of 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide?
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide has a molecular weight of 394.41 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide is sourced from PubChem (CID 163558720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).