2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine

C47H44FN7O — CID 123276444

IUPAC2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCC(F)CNCc1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc4n2C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)O3)[nH]1
InChIInChI=1S/C47H44FN7O/c1-29(48)25-49-28-45-51-26-40(53-45)36-17-19-38-43-23-37-22-35(41-27-52-46(54-41)39-8-5-21-50-39)18-20-42(37)55(43)47(56-44(38)24-36)34-15-13-33(14-16-34)32-11-9-31(10-12-32)30-6-3-2-4-7-30/h2-4,6-7,9-16,18,20,22-24,26-27,29,39,47,49-50H,5,8,17,19,21,25,28H2,1H3,(H,51,53)(H,52,54)
InChIKeyPPFHNMRUWNDNLE-UHFFFAOYSA-N
MW741.92 g/mol
LogP10.13
Rot. Bonds10

About 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine

2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 123276444) has the molecular formula C47H44FN7O and a molecular weight of 741.92 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID123276444
Molecular FormulaC47H44FN7O
Molecular Weight741.92 g/mol
Exact Mass741.36
IUPAC Name2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCC(F)CNCc1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc4n2C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)O3)[nH]1
InChIInChI=1S/C47H44FN7O/c1-29(48)25-49-28-45-51-26-40(53-45)36-17-19-38-43-23-37-22-35(41-27-52-46(54-41)39-8-5-21-50-39)18-20-42(37)55(43)47(56-44(38)24-36)34-15-13-33(14-16-34)32-11-9-31(10-12-32)30-6-3-2-4-7-30/h2-4,6-7,9-16,18,20,22-24,26-27,29,39,47,49-50H,5,8,17,19,21,25,28H2,1H3,(H,51,53)(H,52,54)
InChIKeyPPFHNMRUWNDNLE-UHFFFAOYSA-N
XLogP10.13
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 510.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl]-1-(3-ethoxyphenyl)-N-(1H-indol-5-ylmethyl)methanamine
CID 18437743
12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 66837301
3-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 66837428
(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine
CID 66837474
benzyl 2-[3-fluoro-4-methylidene-7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
CID 68029895
12-fluoro-3,10-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 68052890
2-[4-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]cyclohexa-1,3-dien-1-yl]-5-[2-[(2R)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indole
CID 68066891
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 68071416
2-[5-(4-{6-[2-(1-Benzyloxycarbonyl-pyrrolidin-2-yl)-3H-imidazol-4-yl]-naphthalen-2-yl}-phenyl)-1H-imidazol-2-yl]-4,4-difluoro-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 69675276
benzyl (1R,3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70985773
benzyl (3S,5R)-3-[7-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70986000
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70986025

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 123276444) is 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine is CC(F)CNCc1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc4n2C(c2ccc(-c4ccc(-c5ccccc5)cc4)cc2)O3)[nH]1.
What is the InChIKey of 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is PPFHNMRUWNDNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44FN7O/c1-29(48)25-49-28-45-51-26-40(53-45)36-17-19-38-43-23-37-22-35(41-27-52-46(54-41)39-8-5-21-50-39)18-20-42(37)55(43)47(56-44(38)24-36)34-15-13-33(14-16-34)32-11-9-31(10-12-32)30-6-3-2-4-7-30/h2-4,6-7,9-16,18,20,22-24,26-27,29,39,47,49-50H,5,8,17,19,21,25,28H2,1H3,(H,51,53)(H,52,54).
What are the key properties of 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 741.92 g/mol, XLogP of 10.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[6-[4-(4-phenylphenyl)phenyl]-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 123276444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).