1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C35H51FN6 — CID 171640823

About 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 171640823) has the molecular formula C35H51FN6 and a molecular weight of 574.83 g/mol. Its IUPAC name is 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 171640823
• Molecular Formula: C35H51FN6
• Molecular Weight: 574.83 g/mol
• Exact Mass: 574.42
• IUPAC Name: 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: CC12CCCN1CC(F)C2.CCCc1ccc(N)cc1C1CCc2c(nc(CC)nc2N2CCCC(C)(C#N)CC2)C1
• InChI: InChI=1S/C27H37N5.C8H14FN/c1-4-7-19-8-10-21(29)17-23(19)20-9-11-22-24(16-20)30-25(5-2)31-26(22)32-14-6-12-27(3,18-28)13-15-32;1-8-3-2-4-10(8)6-7(9)5-8/h8,10,17,20H,4-7,9,11-16,29H2,1-3H3;7H,2-6H2,1H3
• InChIKey: PNKLYQIIIHHRFD-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 171640823) is 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCCc1ccc(N)cc1C1CCc2c(nc(CC)nc2N2CCCC(C)(C#N)CC2)C1.

What is the InChIKey of 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is PNKLYQIIIHHRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5.C8H14FN/c1-4-7-19-8-10-21(29)17-23(19)20-9-11-22-24(16-20)30-25(5-2)31-26(22)32-14-6-12-27(3,18-28)13-15-32;1-8-3-2-4-10(8)6-7(9)5-8/h8,10,17,20H,4-7,9,11-16,29H2,1-3H3;7H,2-6H2,1H3.

What are the key properties of 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 574.83 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 171640823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).