3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide

C30H37FN6O — CID 68593460

About 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide

3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (PubChem CID 68593460) has the molecular formula C30H37FN6O and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
• PubChem CID: 68593460
• Molecular Formula: C30H37FN6O
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.30
• IUPAC Name: 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
• SMILES: C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)cnc3c2)N2CC(N)C2)C[C@@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C30H37FN6O/c1-18-25-12-20(30(25,2)3)13-26(18)35-29(37-15-22(32)16-37)34-23-8-9-24-27(14-23)33-17-36(28(24)38)11-10-19-4-6-21(31)7-5-19/h4-9,14,17-18,20,22,25-26H,10-13,15-16,32H2,1-3H3,(H,34,35)/t18-,20+,25+,26+/m1/s1
• InChIKey: BRQQEHKNUWOUHL-XCUDUSTGSA-N
• XLogP: 4.26
• TPSA: 88.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?

The IUPAC name of 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (CID 68593460) is 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

What is the SMILES notation for 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?

The canonical SMILES for 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)cnc3c2)N2CC(N)C2)C[C@@H]2C[C@@H]1C2(C)C.

What is the InChIKey of 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?

The InChIKey is BRQQEHKNUWOUHL-XCUDUSTGSA-N. The full InChI is InChI=1S/C30H37FN6O/c1-18-25-12-20(30(25,2)3)13-26(18)35-29(37-15-22(32)16-37)34-23-8-9-24-27(14-23)33-17-36(28(24)38)11-10-19-4-6-21(31)7-5-19/h4-9,14,17-18,20,22,25-26H,10-13,15-16,32H2,1-3H3,(H,34,35)/t18-,20+,25+,26+/m1/s1.

What are the key properties of 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?

3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide has a molecular weight of 516.67 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is sourced from PubChem (CID 68593460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).