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

C30H30FIN5O2P — CID 166137877

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

8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 166137877) has the molecular formula C30H30FIN5O2P and a molecular weight of 669.48 g/mol. Its IUPAC name is 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• PubChem CID: 166137877
• Molecular Formula: C30H30FIN5O2P
• Molecular Weight: 669.48 g/mol
• Exact Mass: 669.12
• IUPAC Name: 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• SMILES: O=C1NCCOc2cc(-c3nn(PI)c4ncc(-c5cc6c(cc5F)CCC(N5CCCC5)CC6)cc34)ccc21
• InChI: InChI=1S/C30H30FIN5O2P/c31-26-15-19-4-7-22(36-10-1-2-11-36)6-3-18(19)13-24(26)21-14-25-28(35-37(40-32)29(25)34-17-21)20-5-8-23-27(16-20)39-12-9-33-30(23)38/h5,8,13-17,22,40H,1-4,6-7,9-12H2,(H,33,38)
• InChIKey: GNJHGVFYTVNYDK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 166137877) is 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

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

The canonical SMILES for 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2cc(-c3nn(PI)c4ncc(-c5cc6c(cc5F)CCC(N5CCCC5)CC6)cc34)ccc21.

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

The InChIKey is GNJHGVFYTVNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FIN5O2P/c31-26-15-19-4-7-22(36-10-1-2-11-36)6-3-18(19)13-24(26)21-14-25-28(35-37(40-32)29(25)34-17-21)20-5-8-23-27(16-20)39-12-9-33-30(23)38/h5,8,13-17,22,40H,1-4,6-7,9-12H2,(H,33,38).

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

8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 669.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 166137877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).