3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C40H39FN8O5 — CID 177338759

About 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 177338759) has the molecular formula C40H39FN8O5 and a molecular weight of 730.80 g/mol. Its IUPAC name is 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 177338759
• Molecular Formula: C40H39FN8O5
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.30
• IUPAC Name: 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2CCOc3c(C4CCC(N5CCN(c6ccc(-n7ccc8nnc(-c9cccc(F)c9O)cc87)nc6)C(=O)C5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C40H39FN8O5/c41-29-5-1-4-28(38(29)52)31-21-34-30(44-45-31)15-16-49(34)35-13-11-26(22-42-35)47-18-17-46(23-37(47)51)25-9-7-24(8-10-25)27-3-2-6-32-39(27)54-20-19-48(32)33-12-14-36(50)43-40(33)53/h1-6,11,13,15-16,21-22,24-25,33,52H,7-10,12,14,17-20,23H2,(H,43,50,53)
• InChIKey: FTKSMDDSBSLPTI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 146.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.80
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 177338759) is 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is O=C1CCC(N2CCOc3c(C4CCC(N5CCN(c6ccc(-n7ccc8nnc(-c9cccc(F)c9O)cc87)nc6)C(=O)C5)CC4)cccc32)C(=O)N1.

What is the InChIKey of 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is FTKSMDDSBSLPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN8O5/c41-29-5-1-4-28(38(29)52)31-21-34-30(44-45-31)15-16-49(34)35-13-11-26(22-42-35)47-18-17-46(23-37(47)51)25-9-7-24(8-10-25)27-3-2-6-32-39(27)54-20-19-48(32)33-12-14-36(50)43-40(33)53/h1-6,11,13,15-16,21-22,24-25,33,52H,7-10,12,14,17-20,23H2,(H,43,50,53).

What are the key properties of 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 730.80 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-[4-[6-[3-(3-fluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-3-pyridinyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 177338759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).