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

C40H58F2N8 — CID 176712781

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

4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712781) has the molecular formula C40H58F2N8 and a molecular weight of 688.96 g/mol. Its IUPAC name is 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176712781
• Molecular Formula: C40H58F2N8
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.48
• IUPAC Name: 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC(c1c(F)c(N)cc(C)c1C(C)CC)C3)C2)N(C)C.CC12CCCN1CC(F)C2
• InChI: InChI=1S/C32H44FN7.C8H14FN/c1-8-19(3)29-20(4)15-25(34)31(33)30(29)22-11-12-24-27(16-22)35-28(9-2)36-32(24)39-13-10-14-40-23(18-39)17-26(37-40)21(5)38(6)7;1-8-3-2-4-10(8)6-7(9)5-8/h15,17,19,22H,5,8-14,16,18,34H2,1-4,6-7H3;7H,2-6H2,1H3
• InChIKey: OLXRSTNJUDBYTO-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 79.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712781) is 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

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

The canonical SMILES for 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC(c1c(F)c(N)cc(C)c1C(C)CC)C3)C2)N(C)C.CC12CCCN1CC(F)C2.

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

The InChIKey is OLXRSTNJUDBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN7.C8H14FN/c1-8-19(3)29-20(4)15-25(34)31(33)30(29)22-11-12-24-27(16-22)35-28(9-2)36-32(24)39-13-10-14-40-23(18-39)17-26(37-40)21(5)38(6)7;1-8-3-2-4-10(8)6-7(9)5-8/h15,17,19,22H,5,8-14,16,18,34H2,1-4,6-7H3;7H,2-6H2,1H3.

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

4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 688.96 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).