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

C36H36N6O3 — CID 90008698

IUPAC8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(c2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C36H36N6O3/c1-40-13-15-41(16-14-40)25-8-10-31(38-21-25)32-20-29-27(11-12-37-35(29)39-32)26-3-2-4-33(30(26)22-43)42-17-18-45-34-19-24(23-5-6-23)7-9-28(34)36(42)44/h2-4,7-12,19-21,23,43H,5-6,13-18,22H2,1H3,(H,37,39)
InChIKeyCOUBKIRUTQTGBS-UHFFFAOYSA-N
MW600.72 g/mol
LogP5.45
Rot. Bonds6

About 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90008698) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID90008698
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(c2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)ccc7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C36H36N6O3/c1-40-13-15-41(16-14-40)25-8-10-31(38-21-25)32-20-29-27(11-12-37-35(29)39-32)26-3-2-4-33(30(26)22-43)42-17-18-45-34-19-24(23-5-6-23)7-9-28(34)36(42)44/h2-4,7-12,19-21,23,43H,5-6,13-18,22H2,1H3,(H,37,39)
InChIKeyCOUBKIRUTQTGBS-UHFFFAOYSA-N
XLogP5.45
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90008698) is 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCN(c2ccc(-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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is COUBKIRUTQTGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O3/c1-40-13-15-41(16-14-40)25-8-10-31(38-21-25)32-20-29-27(11-12-37-35(29)39-32)26-3-2-4-33(30(26)22-43)42-17-18-45-34-19-24(23-5-6-23)7-9-28(34)36(42)44/h2-4,7-12,19-21,23,43H,5-6,13-18,22H2,1H3,(H,37,39).
What are the key properties of 8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 600.72 g/mol, XLogP of 5.45, 6 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-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).