7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C30H30FN5O2 — CID 166137976

About 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 166137976) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• PubChem CID: 166137976
• Molecular Formula: C30H30FN5O2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.24
• IUPAC Name: 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• SMILES: O=C1NCCOc2cc(-c3[nH]nc4ncc(-c5ccc6c(c5)CCC(N5CCCC5)CC6)cc34)c(F)cc21
• InChI: InChI=1S/C30H30FN5O2/c31-26-15-24-27(38-12-9-32-30(24)37)16-23(26)28-25-14-21(17-33-29(25)35-34-28)20-4-3-18-5-7-22(8-6-19(18)13-20)36-10-1-2-11-36/h3-4,13-17,22H,1-2,5-12H2,(H,32,37)(H,33,34,35)
• InChIKey: FIEKXQASXOBXRV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The IUPAC name of 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 166137976) is 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2cc(-c3[nH]nc4ncc(-c5ccc6c(c5)CCC(N5CCCC5)CC6)cc34)c(F)cc21.

What is the InChIKey of 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The InChIKey is FIEKXQASXOBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c31-26-15-24-27(38-12-9-32-30(24)37)16-23(26)28-25-14-21(17-33-29(25)35-34-28)20-4-3-18-5-7-22(8-6-19(18)13-20)36-10-1-2-11-36/h3-4,13-17,22H,1-2,5-12H2,(H,32,37)(H,33,34,35).

What are the key properties of 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 511.60 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 166137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).