6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C36H30F6N6O3 — CID 162545507

IUPAC6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2c(F)cc(C3(F)CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)C5)cn4)cc23)c1O
InChIInChI=1S/C36H30F6N6O3/c37-22-13-24(32(49)29(14-22)48-9-10-51-30-12-21(35(39)4-5-35)11-26(38)31(30)34(48)50)23-3-6-43-33-25(23)15-28(45-33)27-2-1-20(16-44-27)17-46-7-8-47(19-46)18-36(40,41)42/h1-3,6,11-16,49H,4-5,7-10,17-19H2,(H,43,45)
InChIKeyATKSTDKIZOQMSB-UHFFFAOYSA-N
MW708.66 g/mol
LogP6.91
Rot. Bonds7

About 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162545507) has the molecular formula C36H30F6N6O3 and a molecular weight of 708.66 g/mol. Its IUPAC name is 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162545507
Molecular FormulaC36H30F6N6O3
Molecular Weight708.66 g/mol
Exact Mass708.23
IUPAC Name6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2c(F)cc(C3(F)CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)C5)cn4)cc23)c1O
InChIInChI=1S/C36H30F6N6O3/c37-22-13-24(32(49)29(14-22)48-9-10-51-30-12-21(35(39)4-5-35)11-26(38)31(30)34(48)50)23-3-6-43-33-25(23)15-28(45-33)27-2-1-20(16-44-27)17-46-7-8-47(19-46)18-36(40,41)42/h1-3,6,11-16,49H,4-5,7-10,17-19H2,(H,43,45)
InChIKeyATKSTDKIZOQMSB-UHFFFAOYSA-N
XLogP6.91
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.66
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162545507) is 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2c(F)cc(C3(F)CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)C5)cn4)cc23)c1O.
What is the InChIKey of 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ATKSTDKIZOQMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N6O3/c37-22-13-24(32(49)29(14-22)48-9-10-51-30-12-21(35(39)4-5-35)11-26(38)31(30)34(48)50)23-3-6-43-33-25(23)15-28(45-33)27-2-1-20(16-44-27)17-46-7-8-47(19-46)18-36(40,41)42/h1-3,6,11-16,49H,4-5,7-10,17-19H2,(H,43,45).
What are the key properties of 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 708.66 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-(1-fluorocyclopropyl)-4-[5-fluoro-2-hydroxy-3-[2-[5-[[3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162545507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).