8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one

C36H37N7O3 — CID 90054416

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cnc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C36H37N7O3/c1-41-11-13-42(14-12-41)21-23-5-8-30(38-19-23)31-18-28-27(9-10-37-35(28)40-31)26-3-2-4-32(29(26)22-44)43-15-16-46-33-17-25(24-6-7-24)20-39-34(33)36(43)45/h2-5,8-10,17-20,24,44H,6-7,11-16,21-22H2,1H3,(H,37,40)
InChIKeyMEZKCSUAVOLMPI-UHFFFAOYSA-N
MW615.74 g/mol
LogP4.84
Rot. Bonds7

About 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one

8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (PubChem CID 90054416) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
PubChem CID90054416
Molecular FormulaC36H37N7O3
Molecular Weight615.74 g/mol
Exact Mass615.30
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cnc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C36H37N7O3/c1-41-11-13-42(14-12-41)21-23-5-8-30(38-19-23)31-18-28-27(9-10-37-35(28)40-31)26-3-2-4-32(29(26)22-44)43-15-16-46-33-17-25(24-6-7-24)20-39-34(33)36(43)45/h2-5,8-10,17-20,24,44H,6-7,11-16,21-22H2,1H3,(H,37,40)
InChIKeyMEZKCSUAVOLMPI-UHFFFAOYSA-N
XLogP4.84
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The IUPAC name of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (CID 90054416) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is CN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cnc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1.
What is the InChIKey of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The InChIKey is MEZKCSUAVOLMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-41-11-13-42(14-12-41)21-23-5-8-30(38-19-23)31-18-28-27(9-10-37-35(28)40-31)26-3-2-4-32(29(26)22-44)43-15-16-46-33-17-25(24-6-7-24)20-39-34(33)36(43)45/h2-5,8-10,17-20,24,44H,6-7,11-16,21-22H2,1H3,(H,37,40).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one has a molecular weight of 615.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 90054416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).