N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide

C27H27F2N5O6 — CID 167754094

IUPACN'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide
SMILESCC(Cc1c[nH]c2cc(F)c(F)cc12)NC(=O)C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1
InChIInChI=1S/C27H27F2N5O6/c1-15(8-16-11-30-23-10-22(29)21(28)9-20(16)23)32-26(37)25(36)31-12-19-13-34(27(38)40-19)18-4-2-17(3-5-18)33-6-7-39-14-24(33)35/h2-5,9-11,15,19,30H,6-8,12-14H2,1H3,(H,31,36)(H,32,37)/t15?,19-/m0/s1
InChIKeyBHGBABMOHWKLKO-FUBQLUNQSA-N
MW555.54 g/mol
LogP2.00
Rot. Bonds7

About N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide

N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide (PubChem CID 167754094) has the molecular formula C27H27F2N5O6 and a molecular weight of 555.54 g/mol. Its IUPAC name is N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide
PubChem CID167754094
Molecular FormulaC27H27F2N5O6
Molecular Weight555.54 g/mol
Exact Mass555.19
IUPAC NameN'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide
SMILESCC(Cc1c[nH]c2cc(F)c(F)cc12)NC(=O)C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1
InChIInChI=1S/C27H27F2N5O6/c1-15(8-16-11-30-23-10-22(29)21(28)9-20(16)23)32-26(37)25(36)31-12-19-13-34(27(38)40-19)18-4-2-17(3-5-18)33-6-7-39-14-24(33)35/h2-5,9-11,15,19,30H,6-8,12-14H2,1H3,(H,31,36)(H,32,37)/t15?,19-/m0/s1
InChIKeyBHGBABMOHWKLKO-FUBQLUNQSA-N
XLogP2.00
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide?
The IUPAC name of N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide (CID 167754094) is N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide.
What is the SMILES notation for N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide?
The canonical SMILES for N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide is CC(Cc1c[nH]c2cc(F)c(F)cc12)NC(=O)C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1.
What is the InChIKey of N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide?
The InChIKey is BHGBABMOHWKLKO-FUBQLUNQSA-N. The full InChI is InChI=1S/C27H27F2N5O6/c1-15(8-16-11-30-23-10-22(29)21(28)9-20(16)23)32-26(37)25(36)31-12-19-13-34(27(38)40-19)18-4-2-17(3-5-18)33-6-7-39-14-24(33)35/h2-5,9-11,15,19,30H,6-8,12-14H2,1H3,(H,31,36)(H,32,37)/t15?,19-/m0/s1.
What are the key properties of N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide?
N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide has a molecular weight of 555.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5,6-difluoro-1H-indol-3-yl)propan-2-yl]-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]oxamide is sourced from PubChem (CID 167754094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).