6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C40H55F2N9 — CID 176712505

About 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712505) has the molecular formula C40H55F2N9 and a molecular weight of 699.94 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176712505
• Molecular Formula: C40H55F2N9
• Molecular Weight: 699.94 g/mol
• Exact Mass: 699.45
• IUPAC Name: 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: C=C(c1nn2c(c1F)CN(c1nc(CC)nc3c1CCC(c1c(C(C)CC)ccc(N)c1C#N)C3)CCC2)N(C)C.CC12CCCN1CC(F)C2
• InChI: InChI=1S/C32H41FN8.C8H14FN/c1-7-19(3)22-12-13-25(35)24(17-34)29(22)21-10-11-23-26(16-21)36-28(8-2)37-32(23)40-14-9-15-41-27(18-40)30(33)31(38-41)20(4)39(5)6;1-8-3-2-4-10(8)6-7(9)5-8/h12-13,19,21H,4,7-11,14-16,18,35H2,1-3,5-6H3;7H,2-6H2,1H3
• InChIKey: SQEWLKZKDWZYOW-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.94
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712505) is 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is C=C(c1nn2c(c1F)CN(c1nc(CC)nc3c1CCC(c1c(C(C)CC)ccc(N)c1C#N)C3)CCC2)N(C)C.CC12CCCN1CC(F)C2.

What is the InChIKey of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is SQEWLKZKDWZYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN8.C8H14FN/c1-7-19(3)22-12-13-25(35)24(17-34)29(22)21-10-11-23-26(16-21)36-28(8-2)37-32(23)40-14-9-15-41-27(18-40)30(33)31(38-41)20(4)39(5)6;1-8-3-2-4-10(8)6-7(9)5-8/h12-13,19,21H,4,7-11,14-16,18,35H2,1-3,5-6H3;7H,2-6H2,1H3.

What are the key properties of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 699.94 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).