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

C31H38FN5O3 — CID 59710409

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

N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (PubChem CID 59710409) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
• PubChem CID: 59710409
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(O)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C31H38FN5O3/c1-18-25-11-20(31(25,2)3)12-27(18)35-30(37-15-22(38)16-37)34-21-6-8-24-28(13-21)33-17-36(29(24)39)10-9-19-5-7-23(40-4)14-26(19)32/h5-8,13-14,17-18,20,22,25,27,38H,9-12,15-16H2,1-4H3,(H,34,35)/t18-,20-,25+,27?/m0/s1
• InChIKey: UMTKKMABEBCFRZ-DOYQPYGSSA-N
• XLogP: 4.30
• TPSA: 91.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (CID 59710409) is N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

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

The canonical SMILES for N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(O)C4)ccc3c2=O)c(F)c1.

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

The InChIKey is UMTKKMABEBCFRZ-DOYQPYGSSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-18-25-11-20(31(25,2)3)12-27(18)35-30(37-15-22(38)16-37)34-21-6-8-24-28(13-21)33-17-36(29(24)39)10-9-19-5-7-23(40-4)14-26(19)32/h5-8,13-14,17-18,20,22,25,27,38H,9-12,15-16H2,1-4H3,(H,34,35)/t18-,20-,25+,27?/m0/s1.

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

N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide has a molecular weight of 547.68 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is sourced from PubChem (CID 59710409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).