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

C21H26F2N4O5 — CID 159158800

IUPACN-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
SMILESCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26F2N4O5/c1-13(28)2-5-16-12-26(21(30)32-16)15-10-17(22)19(18(23)11-15)25-6-7-27(31-9-8-25)20(29)24-14-3-4-14/h10-11,14,16H,2-9,12H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyKKFSDNWRBLKDFH-INIZCTEOSA-N
MW452.46 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 159158800) has the molecular formula C21H26F2N4O5 and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
PubChem CID159158800
Molecular FormulaC21H26F2N4O5
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC NameN-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
SMILESCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26F2N4O5/c1-13(28)2-5-16-12-26(21(30)32-16)15-10-17(22)19(18(23)11-15)25-6-7-27(31-9-8-25)20(29)24-14-3-4-14/h10-11,14,16H,2-9,12H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyKKFSDNWRBLKDFH-INIZCTEOSA-N
XLogP2.58
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

(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
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
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CID 159765123
(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
N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 146998971
(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
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyclopropyl-1,2,5-oxadiazepane-2-carboxamide
CID 76699358
(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
5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 90243663
5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 158418053
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
CID 59531433
methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159756187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is KKFSDNWRBLKDFH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26F2N4O5/c1-13(28)2-5-16-12-26(21(30)32-16)15-10-17(22)19(18(23)11-15)25-6-7-27(31-9-8-25)20(29)24-14-3-4-14/h10-11,14,16H,2-9,12H2,1H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159158800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).