N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine

C50H63FN6O2 — CID 123881066

About N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine

N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine (PubChem CID 123881066) has the molecular formula C50H63FN6O2 and a molecular weight of 799.09 g/mol. Its IUPAC name is N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine.

Molecular Properties

• Compound Name: N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine
• PubChem CID: 123881066
• Molecular Formula: C50H63FN6O2
• Molecular Weight: 799.09 g/mol
• Exact Mass: 798.50
• IUPAC Name: N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine
• SMILES: CC=C(/N=C(\C(C)CC)C1CCCN1CCC(C)C)c1ccc2c(c1)OC(CCc1cc(F)cc(OC)c1)n1c-2cc2cc(-c3cnc(C4CC(C)C(C)N4)[nH]3)ccc21
• InChI: InChI=1S/C50H63FN6O2/c1-9-31(5)49(45-12-11-20-56(45)21-19-30(3)4)54-41(10-2)36-14-16-40-46-26-37-25-35(43-29-52-50(55-43)42-22-32(6)33(7)53-42)15-17-44(37)57(46)48(59-47(40)27-36)18-13-34-23-38(51)28-39(24-34)58-8/h10,14-17,23-33,42,45,48,53H,9,11-13,18-22H2,1-8H3,(H,52,55)/b41-10?,54-49+
• InChIKey: VQDQRWUDDLVPSJ-UDDVRERZSA-N
• XLogP: 11.79
• TPSA: 79.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.09
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine?

The IUPAC name of N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine (CID 123881066) is N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine.

What is the SMILES notation for N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine?

The canonical SMILES for N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine is CC=C(/N=C(\C(C)CC)C1CCCN1CCC(C)C)c1ccc2c(c1)OC(CCc1cc(F)cc(OC)c1)n1c-2cc2cc(-c3cnc(C4CC(C)C(C)N4)[nH]3)ccc21.

What is the InChIKey of N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine?

The InChIKey is VQDQRWUDDLVPSJ-UDDVRERZSA-N. The full InChI is InChI=1S/C50H63FN6O2/c1-9-31(5)49(45-12-11-20-56(45)21-19-30(3)4)54-41(10-2)36-14-16-40-46-26-37-25-35(43-29-52-50(55-43)42-22-32(6)33(7)53-42)15-17-44(37)57(46)48(59-47(40)27-36)18-13-34-23-38(51)28-39(24-34)58-8/h10,14-17,23-33,42,45,48,53H,9,11-13,18-22H2,1-8H3,(H,52,55)/b41-10?,54-49+.

What are the key properties of N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine?

N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine has a molecular weight of 799.09 g/mol, XLogP of 11.79, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine is sourced from PubChem (CID 123881066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).