8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C38H35F3N6O4 — CID 139394798

IUPAC8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2c(F)cc(C3CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4cc(F)c(CN5CCN(C6COC6)CC5)cn4)cc23)c1O
InChIInChI=1S/C38H35F3N6O4/c39-24-13-27(36(48)33(14-24)47-9-10-51-34-12-22(21-1-2-21)11-30(41)35(34)38(47)49)26-3-4-42-37-28(26)15-32(44-37)31-16-29(40)23(17-43-31)18-45-5-7-46(8-6-45)25-19-50-20-25/h3-4,11-17,21,25,48H,1-2,5-10,18-20H2,(H,42,44)
InChIKeyWNKHHXDFQZLXSH-UHFFFAOYSA-N
MW696.73 g/mol
LogP5.85
Rot. Bonds7

About 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139394798) has the molecular formula C38H35F3N6O4 and a molecular weight of 696.73 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139394798
Molecular FormulaC38H35F3N6O4
Molecular Weight696.73 g/mol
Exact Mass696.27
IUPAC Name8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2c(F)cc(C3CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4cc(F)c(CN5CCN(C6COC6)CC5)cn4)cc23)c1O
InChIInChI=1S/C38H35F3N6O4/c39-24-13-27(36(48)33(14-24)47-9-10-51-34-12-22(21-1-2-21)11-30(41)35(34)38(47)49)26-3-4-42-37-28(26)15-32(44-37)31-16-29(40)23(17-43-31)18-45-5-7-46(8-6-45)25-19-50-20-25/h3-4,11-17,21,25,48H,1-2,5-10,18-20H2,(H,42,44)
InChIKeyWNKHHXDFQZLXSH-UHFFFAOYSA-N
XLogP5.85
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139394798) is 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cc(F)cc(-c2ccnc3[nH]c(-c4cc(F)c(CN5CCN(C6COC6)CC5)cn4)cc23)c1O.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is WNKHHXDFQZLXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O4/c39-24-13-27(36(48)33(14-24)47-9-10-51-34-12-22(21-1-2-21)11-30(41)35(34)38(47)49)26-3-4-42-37-28(26)15-32(44-37)31-16-29(40)23(17-43-31)18-45-5-7-46(8-6-45)25-19-50-20-25/h3-4,11-17,21,25,48H,1-2,5-10,18-20H2,(H,42,44).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 696.73 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[5-fluoro-3-[2-[4-fluoro-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-hydroxyphenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139394798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).