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

C39H42N6O3 — CID 90008619

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(C)N1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C39H42N6O3/c1-25(2)44-16-14-43(15-17-44)23-26-6-11-34(41-22-26)35-21-32-30(12-13-40-38(32)42-35)29-4-3-5-36(33(29)24-46)45-18-19-48-37-20-28(27-7-8-27)9-10-31(37)39(45)47/h3-6,9-13,20-22,25,27,46H,7-8,14-19,23-24H2,1-2H3,(H,40,42)
InChIKeyDBADARSTZBGLAW-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.23
Rot. Bonds8

About 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008619) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008619
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(C)N1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C39H42N6O3/c1-25(2)44-16-14-43(15-17-44)23-26-6-11-34(41-22-26)35-21-32-30(12-13-40-38(32)42-35)29-4-3-5-36(33(29)24-46)45-18-19-48-37-20-28(27-7-8-27)9-10-31(37)39(45)47/h3-6,9-13,20-22,25,27,46H,7-8,14-19,23-24H2,1-2H3,(H,40,42)
InChIKeyDBADARSTZBGLAW-UHFFFAOYSA-N
XLogP6.23
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008619) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(C)N1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1.
What is the InChIKey of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-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 DBADARSTZBGLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3/c1-25(2)44-16-14-43(15-17-44)23-26-6-11-34(41-22-26)35-21-32-30(12-13-40-38(32)42-35)29-4-3-5-36(33(29)24-46)45-18-19-48-37-20-28(27-7-8-27)9-10-31(37)39(45)47/h3-6,9-13,20-22,25,27,46H,7-8,14-19,23-24H2,1-2H3,(H,40,42).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 642.80 g/mol, XLogP of 6.23, 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-propan-2-ylpiperazin-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 90008619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).