4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide

C24H28FN5O5 — CID 73056507

IUPAC4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4)CC(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H28FN5O5/c1-16(31)26-12-20-15-30(24(34)35-20)18-7-8-22(21(25)11-18)28-9-10-29(14-19(32)13-28)23(33)27-17-5-3-2-4-6-17/h2-8,11,19-20,32H,9-10,12-15H2,1H3,(H,26,31)(H,27,33)/t19?,20-/m0/s1
InChIKeySFURSXNUGRLQJK-ANYOKISRSA-N
MW485.52 g/mol
LogP2.00
Rot. Bonds5

About 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide

4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 73056507) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID73056507
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4)CC(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H28FN5O5/c1-16(31)26-12-20-15-30(24(34)35-20)18-7-8-22(21(25)11-18)28-9-10-29(14-19(32)13-28)23(33)27-17-5-3-2-4-6-17/h2-8,11,19-20,32H,9-10,12-15H2,1H3,(H,26,31)(H,27,33)/t19?,20-/m0/s1
InChIKeySFURSXNUGRLQJK-ANYOKISRSA-N
XLogP2.00
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.00
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-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
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-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
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-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10436520
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
4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 11756281
N-[[(5S)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10156789
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide (CID 73056507) is 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4)CC(O)C3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is SFURSXNUGRLQJK-ANYOKISRSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-16(31)26-12-20-15-30(24(34)35-20)18-7-8-22(21(25)11-18)28-9-10-29(14-19(32)13-28)23(33)27-17-5-3-2-4-6-17/h2-8,11,19-20,32H,9-10,12-15H2,1H3,(H,26,31)(H,27,33)/t19?,20-/m0/s1.
What are the key properties of 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide?
4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-hydroxy-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 73056507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).