N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine

C40H43FN8O — CID 142287528

IUPACN-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)Cc1ncc(-c2cc(F)c3c(c2)OC(c2nc4ccccc4n2C)n2c-3cc3cc(-c4cnc(CC(C)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C40H43FN8O/c1-7-14-47(5)22-37-43-21-31(45-37)26-17-28(41)38-34-18-27-16-25(30-20-42-36(44-30)15-24(4)23(2)3)12-13-32(27)49(34)40(50-35(38)19-26)39-46-29-10-8-9-11-33(29)48(39)6/h8-13,16-21,23-24,40H,7,14-15,22H2,1-6H3,(H,42,44)(H,43,45)
InChIKeyNWDZMNMWEDISKP-UHFFFAOYSA-N
MW670.84 g/mol
LogP8.73
Rot. Bonds10

About N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine

N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine (PubChem CID 142287528) has the molecular formula C40H43FN8O and a molecular weight of 670.84 g/mol. Its IUPAC name is N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine
PubChem CID142287528
Molecular FormulaC40H43FN8O
Molecular Weight670.84 g/mol
Exact Mass670.35
IUPAC NameN-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)Cc1ncc(-c2cc(F)c3c(c2)OC(c2nc4ccccc4n2C)n2c-3cc3cc(-c4cnc(CC(C)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C40H43FN8O/c1-7-14-47(5)22-37-43-21-31(45-37)26-17-28(41)38-34-18-27-16-25(30-20-42-36(44-30)15-24(4)23(2)3)12-13-32(27)49(34)40(50-35(38)19-26)39-46-29-10-8-9-11-33(29)48(39)6/h8-13,16-21,23-24,40H,7,14-15,22H2,1-6H3,(H,42,44)(H,43,45)
InChIKeyNWDZMNMWEDISKP-UHFFFAOYSA-N
XLogP8.73
TPSA92.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine with MolForge

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Related Compounds

Elbasvir
CID 71661251
2-Aminobenzimidazole, 12
CID 17755723
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57330524
methyl {(2S)-1-[(2S,4S)-2-(5-{2-[(2S,4S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methyl butanoyl}-4-methoxymethylpyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67681964
methyl {(2S)-1-[(2S)-2-(5-{2-[(2S,4S)-4-ethoxy-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67682290
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682530
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682754
methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682800
Desmethyl Methoxymethyl (2S)-Desphenyl Isopropyl Velpatasvir
CID 67683162
US11053243, Example 189a
CID 68052878
methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71571821
methyl N-[1-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75250792

Frequently Asked Questions

What is the IUPAC name of N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine?
The IUPAC name of N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine (CID 142287528) is N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine is CCCN(C)Cc1ncc(-c2cc(F)c3c(c2)OC(c2nc4ccccc4n2C)n2c-3cc3cc(-c4cnc(CC(C)C(C)C)[nH]4)ccc32)[nH]1.
What is the InChIKey of N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine?
The InChIKey is NWDZMNMWEDISKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN8O/c1-7-14-47(5)22-37-43-21-31(45-37)26-17-28(41)38-34-18-27-16-25(30-20-42-36(44-30)15-24(4)23(2)3)12-13-32(27)49(34)40(50-35(38)19-26)39-46-29-10-8-9-11-33(29)48(39)6/h8-13,16-21,23-24,40H,7,14-15,22H2,1-6H3,(H,42,44)(H,43,45).
What are the key properties of N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine?
N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine has a molecular weight of 670.84 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[10-[2-(2,3-dimethylbutyl)-1H-imidazol-5-yl]-1-fluoro-6-(1-methylbenzimidazol-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 142287528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).