3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one

C35H40FN7O3 — CID 167497781

IUPAC3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Oc1nc2c(F)c(N3CCCc4ccccc43)ncc2c2c1cc(CN1CCOC1=O)n2C1C2CNC1C2)[C@@H]1CCCN1C
InChIInChI=1S/C35H40FN7O3/c1-20(27-10-6-11-40(27)2)46-34-24-16-23(19-41-13-14-45-35(41)44)43(31-22-15-26(31)37-17-22)32(24)25-18-38-33(29(36)30(25)39-34)42-12-5-8-21-7-3-4-9-28(21)42/h3-4,7,9,16,18,20,22,26-27,31,37H,5-6,8,10-15,17,19H2,1-2H3/t20-,22?,26?,27-,31?/m0/s1
InChIKeyTXXFMVGBILSVAX-XKTZJOEZSA-N
MW625.75 g/mol
LogP5.15
Rot. Bonds7

About 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one

3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 167497781) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID167497781
Molecular FormulaC35H40FN7O3
Molecular Weight625.75 g/mol
Exact Mass625.32
IUPAC Name3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Oc1nc2c(F)c(N3CCCc4ccccc43)ncc2c2c1cc(CN1CCOC1=O)n2C1C2CNC1C2)[C@@H]1CCCN1C
InChIInChI=1S/C35H40FN7O3/c1-20(27-10-6-11-40(27)2)46-34-24-16-23(19-41-13-14-45-35(41)44)43(31-22-15-26(31)37-17-22)32(24)25-18-38-33(29(36)30(25)39-34)42-12-5-8-21-7-3-4-9-28(21)42/h3-4,7,9,16,18,20,22,26-27,31,37H,5-6,8,10-15,17,19H2,1-2H3/t20-,22?,26?,27-,31?/m0/s1
InChIKeyTXXFMVGBILSVAX-XKTZJOEZSA-N
XLogP5.15
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one (CID 167497781) is 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one is C[C@H](Oc1nc2c(F)c(N3CCCc4ccccc43)ncc2c2c1cc(CN1CCOC1=O)n2C1C2CNC1C2)[C@@H]1CCCN1C.
What is the InChIKey of 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is TXXFMVGBILSVAX-XKTZJOEZSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-20(27-10-6-11-40(27)2)46-34-24-16-23(19-41-13-14-45-35(41)44)43(31-22-15-26(31)37-17-22)32(24)25-18-38-33(29(36)30(25)39-34)42-12-5-8-21-7-3-4-9-28(21)42/h3-4,7,9,16,18,20,22,26-27,31,37H,5-6,8,10-15,17,19H2,1-2H3/t20-,22?,26?,27-,31?/m0/s1.
What are the key properties of 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one?
3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 625.75 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-2-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 167497781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).