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

C37H37FN6O3 — CID 71760912

IUPAC8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41)
InChIKeyCZRBWWRXBQATBP-UHFFFAOYSA-N
MW632.74 g/mol
LogP5.59
Rot. Bonds7

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

8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71760912) has the molecular formula C37H37FN6O3 and a molecular weight of 632.74 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71760912
Molecular FormulaC37H37FN6O3
Molecular Weight632.74 g/mol
Exact Mass632.29
IUPAC Name8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
InChIInChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41)
InChIKeyCZRBWWRXBQATBP-UHFFFAOYSA-N
XLogP5.59
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71760912) is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ccnc4[nH]3)nc2)CC1.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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 CZRBWWRXBQATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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 632.74 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-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 71760912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).