[1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium

C42H54FN10O4+ — CID 123195804

IUPAC[1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium
SMILES[H]/N=C(\CC(C)C)N1CC(C)CC1c1ncc(C2=CC3=C(CC2)c2c(F)c4cc(C5=CNC(C6CCCN6C(=[N+]=O)C(NC(=O)OC)C(C)C)N5)ccc4n2CO3)[nH]1
InChIInChI=1S/C42H53FN10O4/c1-22(2)14-35(44)52-20-24(5)15-33(52)40-46-19-30(48-40)26-9-11-27-34(17-26)57-21-53-31-12-10-25(16-28(31)36(43)38(27)53)29-18-45-39(47-29)32-8-7-13-51(32)41(50-55)37(23(3)4)49-42(54)56-6/h10,12,16-19,22-24,32-33,37,39,44H,7-9,11,13-15,20-21H2,1-6H3,(H3,46,48,49,54,55)/p+1/b44-35+
InChIKeyOOUSYYLOWBNUAJ-HJZXASKDSA-O
MW781.96 g/mol
LogP6.38
Rot. Bonds9

About [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium

[1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium (PubChem CID 123195804) has the molecular formula C42H54FN10O4+ and a molecular weight of 781.96 g/mol. Its IUPAC name is [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium.

Molecular Properties

Compound Name[1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium
PubChem CID123195804
Molecular FormulaC42H54FN10O4+
Molecular Weight781.96 g/mol
Exact Mass781.43
IUPAC Name[1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium
SMILES[H]/N=C(\CC(C)C)N1CC(C)CC1c1ncc(C2=CC3=C(CC2)c2c(F)c4cc(C5=CNC(C6CCCN6C(=[N+]=O)C(NC(=O)OC)C(C)C)N5)ccc4n2CO3)[nH]1
InChIInChI=1S/C42H53FN10O4/c1-22(2)14-35(44)52-20-24(5)15-33(52)40-46-19-30(48-40)26-9-11-27-34(17-26)57-21-53-31-12-10-25(16-28(31)36(43)38(27)53)29-18-45-39(47-29)32-8-7-13-51(32)41(50-55)37(23(3)4)49-42(54)56-6/h10,12,16-19,22-24,32-33,37,39,44H,7-9,11,13-15,20-21H2,1-6H3,(H3,46,48,49,54,55)/p+1/b44-35+
InChIKeyOOUSYYLOWBNUAJ-HJZXASKDSA-O
XLogP6.38
TPSA166.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
CID 155548397
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72723458
tert-butyl (2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44189268
tert-butyl (2S)-4,4-difluoro-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44189450
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816648
tert-butyl N-[(1R)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(1-methylindol-3-yl)ethyl]carbamate
CID 59410539
methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66837311
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67477131
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67949399
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
CID 67949415
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-fluorophenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
CID 70648917
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70650447

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium?
The IUPAC name of [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium (CID 123195804) is [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium.
What is the SMILES notation for [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium?
The canonical SMILES for [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium is [H]/N=C(\CC(C)C)N1CC(C)CC1c1ncc(C2=CC3=C(CC2)c2c(F)c4cc(C5=CNC(C6CCCN6C(=[N+]=O)C(NC(=O)OC)C(C)C)N5)ccc4n2CO3)[nH]1.
What is the InChIKey of [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium?
The InChIKey is OOUSYYLOWBNUAJ-HJZXASKDSA-O. The full InChI is InChI=1S/C42H53FN10O4/c1-22(2)14-35(44)52-20-24(5)15-33(52)40-46-19-30(48-40)26-9-11-27-34(17-26)57-21-53-31-12-10-25(16-28(31)36(43)38(27)53)29-18-45-39(47-29)32-8-7-13-51(32)41(50-55)37(23(3)4)49-42(54)56-6/h10,12,16-19,22-24,32-33,37,39,44H,7-9,11,13-15,20-21H2,1-6H3,(H3,46,48,49,54,55)/p+1/b44-35+.
What are the key properties of [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium?
[1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium has a molecular weight of 781.96 g/mol, XLogP of 6.38, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[12-fluoro-3-[2-[4-methyl-1-(3-methylbutanimidoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxycarbonylamino)-3-methylbutylidene]-oxoazanium is sourced from PubChem (CID 123195804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).