8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C38H37F3N6O3 — CID 90008732

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)CC5)cn4)cc23)c1CO
InChIInChI=1S/C38H37F3N6O3/c39-38(40,41)23-46-14-12-45(13-15-46)21-24-4-9-32(43-20-24)33-19-30-28(10-11-42-36(30)44-33)27-2-1-3-34(31(27)22-48)47-16-17-50-35-18-26(25-5-6-25)7-8-29(35)37(47)49/h1-4,7-11,18-20,25,48H,5-6,12-17,21-23H2,(H,42,44)
InChIKeyPAQFRRFVYRPQKX-UHFFFAOYSA-N
MW682.75 g/mol
LogP6.38
Rot. Bonds8

About 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008732) has the molecular formula C38H37F3N6O3 and a molecular weight of 682.75 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008732
Molecular FormulaC38H37F3N6O3
Molecular Weight682.75 g/mol
Exact Mass682.29
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)CC5)cn4)cc23)c1CO
InChIInChI=1S/C38H37F3N6O3/c39-38(40,41)23-46-14-12-45(13-15-46)21-24-4-9-32(43-20-24)33-19-30-28(10-11-42-36(30)44-33)27-2-1-3-34(31(27)22-48)47-16-17-50-35-18-26(25-5-6-25)7-8-29(35)37(47)49/h1-4,7-11,18-20,25,48H,5-6,12-17,21-23H2,(H,42,44)
InChIKeyPAQFRRFVYRPQKX-UHFFFAOYSA-N
XLogP6.38
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008732) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(-c4ccc(CN5CCN(CC(F)(F)F)CC5)cn4)cc23)c1CO.
What is the InChIKey of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 PAQFRRFVYRPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N6O3/c39-38(40,41)23-46-14-12-45(13-15-46)21-24-4-9-32(43-20-24)33-19-30-28(10-11-42-36(30)44-33)27-2-1-3-34(31(27)22-48)47-16-17-50-35-18-26(25-5-6-25)7-8-29(35)37(47)49/h1-4,7-11,18-20,25,48H,5-6,12-17,21-23H2,(H,42,44).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 682.75 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[[4-(2,2,2-trifluoroethyl)piperazin-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 90008732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).