(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C55H53F2N9O3 — CID 155539779

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccc(F)cc5)N(C)C)[nH]4)ccc32)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C55H53F2N9O3/c1-62(2)49(33-14-20-39(56)21-15-33)53(67)64-26-8-12-45(64)51-58-31-42(60-51)36-19-25-44-38(28-36)29-47-41-24-18-37(30-48(41)69-55(66(44)47)35-10-6-5-7-11-35)43-32-59-52(61-43)46-13-9-27-65(46)54(68)50(63(3)4)34-16-22-40(57)23-17-34/h5-7,10-11,14-25,28-32,45-46,49-50,55H,8-9,12-13,26-27H2,1-4H3,(H,58,60)(H,59,61)/t45-,46-,49+,50+,55-/m0/s1
InChIKeyZDMOPCUQEYPLDB-FRJWFQGJSA-N
MW926.09 g/mol
LogP10.24
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 155539779) has the molecular formula C55H53F2N9O3 and a molecular weight of 926.09 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID155539779
Molecular FormulaC55H53F2N9O3
Molecular Weight926.09 g/mol
Exact Mass925.42
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccc(F)cc5)N(C)C)[nH]4)ccc32)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C55H53F2N9O3/c1-62(2)49(33-14-20-39(56)21-15-33)53(67)64-26-8-12-45(64)51-58-31-42(60-51)36-19-25-44-38(28-36)29-47-41-24-18-37(30-48(41)69-55(66(44)47)35-10-6-5-7-11-35)43-32-59-52(61-43)46-13-9-27-65(46)54(68)50(63(3)4)34-16-22-40(57)23-17-34/h5-7,10-11,14-25,28-32,45-46,49-50,55H,8-9,12-13,26-27H2,1-4H3,(H,58,60)(H,59,61)/t45-,46-,49+,50+,55-/m0/s1
InChIKeyZDMOPCUQEYPLDB-FRJWFQGJSA-N
XLogP10.24
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.09
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 155539779) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccc(F)cc5)N(C)C)[nH]4)ccc32)[nH]1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is ZDMOPCUQEYPLDB-FRJWFQGJSA-N. The full InChI is InChI=1S/C55H53F2N9O3/c1-62(2)49(33-14-20-39(56)21-15-33)53(67)64-26-8-12-45(64)51-58-31-42(60-51)36-19-25-44-38(28-36)29-47-41-24-18-37(30-48(41)69-55(66(44)47)35-10-6-5-7-11-35)43-32-59-52(61-43)46-13-9-27-65(46)54(68)50(63(3)4)34-16-22-40(57)23-17-34/h5-7,10-11,14-25,28-32,45-46,49-50,55H,8-9,12-13,26-27H2,1-4H3,(H,58,60)(H,59,61)/t45-,46-,49+,50+,55-/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 926.09 g/mol, XLogP of 10.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 155539779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).