5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

C17H17FN4O2 — CID 22087045

IUPAC5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNCC1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H17FN4O2/c18-15-5-13(22-10-14(6-19)24-17(22)23)1-2-16(15)21-8-11-3-4-20-7-12(11)9-21/h1-5,7,14H,6,8-10,19H2
InChIKeyNNIOSXWXJBHVIU-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.02
Rot. Bonds3

About 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 22087045) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID22087045
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNCC1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H17FN4O2/c18-15-5-13(22-10-14(6-19)24-17(22)23)1-2-16(15)21-8-11-3-4-20-7-12(11)9-21/h1-5,7,14H,6,8-10,19H2
InChIKeyNNIOSXWXJBHVIU-UHFFFAOYSA-N
XLogP2.02
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.02
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-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158936286
(5R)-3-[4-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59097837
5-(aminomethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 23394079
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
5-(aminomethyl)-3-(3-fluoro-4-imidazol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 85281072
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
5-(aminomethyl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 22943658
(5S)-5-(aminomethyl)-3-(3-fluoro-4-pyridin-3-ylphenyl)-1,3-oxazolidin-2-one
CID 129071185
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 11544412
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 22087045) is 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is NCC1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is NNIOSXWXJBHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-15-5-13(22-10-14(6-19)24-17(22)23)1-2-16(15)21-8-11-3-4-20-7-12(11)9-21/h1-5,7,14H,6,8-10,19H2.
What are the key properties of 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 328.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22087045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).