3-[8-[4-[4-[5-fluoro-6-[3-(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 177338744

About 3-[8-[4-[4-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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 177338744) has the molecular formula C40H39FN8O5 and a molecular weight of 730.80 g/mol. Its IUPAC name is 3-[8-[4-[4-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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: 177338744
• Molecular Formula: C40H39FN8O5
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.30
• IUPAC Name: 3-[8-[4-[4-[5-fluoro-6-[3-(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(c6cnc(-n7ccc8nnc(-c9ccccc9O)cc87)c(F)c6)C(=O)C5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C40H39FN8O5/c41-29-20-26(22-42-39(29)49-15-14-30-34(49)21-31(45-44-30)28-4-1-2-7-35(28)50)47-17-16-46(23-37(47)52)25-10-8-24(9-11-25)27-5-3-6-32-38(27)54-19-18-48(32)33-12-13-36(51)43-40(33)53/h1-7,14-15,20-22,24-25,33,50H,8-13,16-19,23H2,(H,43,51,53)
• InChIKey: HTJRKKRPDLQGOZ-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-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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 177338744) is 3-[8-[4-[4-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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(c6cnc(-n7ccc8nnc(-c9ccccc9O)cc87)c(F)c6)C(=O)C5)CC4)cccc32)C(=O)N1.

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

What are the key properties of 3-[8-[4-[4-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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-[5-fluoro-6-[3-(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 177338744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).