3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H50FN5 — CID 171640599

About 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171640599) has the molecular formula C33H50FN5 and a molecular weight of 535.80 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171640599
• Molecular Formula: C33H50FN5
• Molecular Weight: 535.80 g/mol
• Exact Mass: 535.41
• IUPAC Name: 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCc1nc2c(c(N3CCCCCC3)n1)CCC(c1cc(N)ccc1C(C)CC)C2.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H38N4.C7H12FN/c1-4-18(3)21-13-11-20(27)17-23(21)19-10-12-22-24(16-19)28-25(5-2)29-26(22)30-14-8-6-7-9-15-30;8-6-4-7-2-1-3-9(7)5-6/h11,13,17-19H,4-10,12,14-16,27H2,1-3H3;6-7H,1-5H2
• InChIKey: AGKKCEGVUNAABP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 58.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.80
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171640599) is 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1nc2c(c(N3CCCCCC3)n1)CCC(c1cc(N)ccc1C(C)CC)C2.FC1CC2CCCN2C1.

What is the InChIKey of 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is AGKKCEGVUNAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4.C7H12FN/c1-4-18(3)21-13-11-20(27)17-23(21)19-10-12-22-24(16-19)28-25(5-2)29-26(22)30-14-8-6-7-9-15-30;8-6-4-7-2-1-3-9(7)5-6/h11,13,17-19H,4-10,12,14-16,27H2,1-3H3;6-7H,1-5H2.

What are the key properties of 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 535.80 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azepan-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-4-butan-2-ylaniline;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171640599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).