N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane

C23H31FN4O3 — CID 142270561

IUPACN-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane
SMILESC.CC.CCC(=O)NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H21FN4O3.C2H6.CH4/c1-2-19(26)23-9-15-11-25(20(27)28-15)14-5-6-18(16(21)8-14)24-10-13-4-3-7-22-17(13)12-24;1-2;/h3-8,15H,2,9-12H2,1H3,(H,23,26);1-2H3;1H4
InChIKeyOTIBIGGKRUSOAW-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.25
Rot. Bonds5

About N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane

N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane (PubChem CID 142270561) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane.

Molecular Properties

Compound NameN-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane
PubChem CID142270561
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC NameN-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane
SMILESC.CC.CCC(=O)NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H21FN4O3.C2H6.CH4/c1-2-19(26)23-9-15-11-25(20(27)28-15)14-5-6-18(16(21)8-14)24-10-13-4-3-7-22-17(13)12-24;1-2;/h3-8,15H,2,9-12H2,1H3,(H,23,26);1-2H3;1H4
InChIKeyOTIBIGGKRUSOAW-UHFFFAOYSA-N
XLogP4.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71064232
N-[[3-[3-fluoro-4-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22087066
N-[[(5S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158936286
N-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methoxyacetamide
CID 10364395
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-[3-fluoro-4-(2-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10138651
N-[[3-[3-fluoro-4-(2-prop-2-ynyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23503618
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
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-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 90213724
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane?
The IUPAC name of N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane (CID 142270561) is N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane.
What is the SMILES notation for N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane?
The canonical SMILES for N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane is C.CC.CCC(=O)NCC1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane?
The InChIKey is OTIBIGGKRUSOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3.C2H6.CH4/c1-2-19(26)23-9-15-11-25(20(27)28-15)14-5-6-18(16(21)8-14)24-10-13-4-3-7-22-17(13)12-24;1-2;/h3-8,15H,2,9-12H2,1H3,(H,23,26);1-2H3;1H4.
What are the key properties of N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane?
N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane has a molecular weight of 430.52 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide;ethane;methane is sourced from PubChem (CID 142270561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).