3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C39H54ClFN8O2 — CID 176703864

About 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176703864) has the molecular formula C39H54ClFN8O2 and a molecular weight of 721.37 g/mol. Its IUPAC name is 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176703864
• Molecular Formula: C39H54ClFN8O2
• Molecular Weight: 721.37 g/mol
• Exact Mass: 720.40
• IUPAC Name: 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(=C(/C)CC)c4noc(C)n4)C3)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C32H42ClN7O2.C7H12FN/c1-7-12-22-13-9-10-14-23(22)27-17-25-24(18-39(27)5)31(37-32(36-25)41-6)40-16-11-15-34-26(19-40)29(33)28(20(3)8-2)30-35-21(4)42-38-30;8-6-4-7-2-1-3-9(7)5-6/h9-10,13-14,27,34H,7-8,11-12,15-19H2,1-6H3;6-7H,1-5H2/b28-20-,29-26+
• InChIKey: ZVYWICAVBVYFNE-AEEKGIKPSA-N
• XLogP: 7.18
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.37
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176703864) is 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(=C(/C)CC)c4noc(C)n4)C3)c2CN1C.FC1CC2CCCN2C1.

What is the InChIKey of 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is ZVYWICAVBVYFNE-AEEKGIKPSA-N. The full InChI is InChI=1S/C32H42ClN7O2.C7H12FN/c1-7-12-22-13-9-10-14-23(22)27-17-25-24(18-39(27)5)31(37-32(36-25)41-6)40-16-11-15-34-26(19-40)29(33)28(20(3)8-2)30-35-21(4)42-38-30;8-6-4-7-2-1-3-9(7)5-6/h9-10,13-14,27,34H,7-8,11-12,15-19H2,1-6H3;6-7H,1-5H2/b28-20-,29-26+;.

What are the key properties of 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 721.37 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176703864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).