6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C33H29FN4O4 — CID 143735570

About 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 143735570) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 143735570
• Molecular Formula: C33H29FN4O4
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.22
• IUPAC Name: 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1cccnn1)C2c1ccc(OCc2ccccc2)cc1F
• InChI: InChI=1S/C33H29FN4O4/c1-33(2)17-25-29(28(40)18-33)31(22-14-13-21(16-23(22)34)42-19-20-8-4-3-5-9-20)38(32(41)24-10-7-15-35-37-24)26-11-6-12-27(39)30(26)36-25/h3-16,31,36,39H,17-19H2,1-2H3
• InChIKey: YUONGOXKMZKQOW-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 143735570) is 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1c(O)cccc1N(C(=O)c1cccnn1)C2c1ccc(OCc2ccccc2)cc1F.

What is the InChIKey of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is YUONGOXKMZKQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-33(2)17-25-29(28(40)18-33)31(22-14-13-21(16-23(22)34)42-19-20-8-4-3-5-9-20)38(32(41)24-10-7-15-35-37-24)26-11-6-12-27(39)30(26)36-25/h3-16,31,36,39H,17-19H2,1-2H3.

What are the key properties of 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 564.62 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 143735570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).