6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one

C57H66F3N9O5 — CID 123378744

IUPAC6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one
SMILESC=CC1(F)CCC(C2NC(OC)C3CCC(c4ncc(C5=CC6=C(CC5)c5cc7cc(-c8cnc(C9CCCN9C(=O)C(NCOC)C9CCC(F)(F)CC9)[nH]8)ccc7n5C(c5ccccc5)O6)[nH]4)N3C2=O)CC1
InChIInChI=1S/C57H66F3N9O5/c1-4-56(58)22-18-34(19-23-56)49-54(71)68-44(16-17-45(68)52(66-49)73-3)51-62-31-41(65-51)37-12-14-39-46-28-38-27-36(13-15-42(38)69(46)55(74-47(39)29-37)35-9-6-5-7-10-35)40-30-61-50(64-40)43-11-8-26-67(43)53(70)48(63-32-72-2)33-20-24-57(59,60)25-21-33/h4-7,9-10,13,15,27-31,33-34,43-45,48-49,52,55,63,66H,1,8,11-12,14,16-26,32H2,2-3H3,(H,61,64)(H,62,65)
InChIKeyPCNACWMCNNCCLB-UHFFFAOYSA-N
MW1014.21 g/mol
LogP10.03
Rot. Bonds13

About 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one

6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one (PubChem CID 123378744) has the molecular formula C57H66F3N9O5 and a molecular weight of 1014.21 g/mol. Its IUPAC name is 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one
PubChem CID123378744
Molecular FormulaC57H66F3N9O5
Molecular Weight1014.21 g/mol
Exact Mass1013.51
IUPAC Name6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one
SMILESC=CC1(F)CCC(C2NC(OC)C3CCC(c4ncc(C5=CC6=C(CC5)c5cc7cc(-c8cnc(C9CCCN9C(=O)C(NCOC)C9CCC(F)(F)CC9)[nH]8)ccc7n5C(c5ccccc5)O6)[nH]4)N3C2=O)CC1
InChIInChI=1S/C57H66F3N9O5/c1-4-56(58)22-18-34(19-23-56)49-54(71)68-44(16-17-45(68)52(66-49)73-3)51-62-31-41(65-51)37-12-14-39-46-28-38-27-36(13-15-42(38)69(46)55(74-47(39)29-37)35-9-6-5-7-10-35)40-30-61-50(64-40)43-11-8-26-67(43)53(70)48(63-32-72-2)33-20-24-57(59,60)25-21-33/h4-7,9-10,13,15,27-31,33-34,43-45,48-49,52,55,63,66H,1,8,11-12,14,16-26,32H2,2-3H3,(H,61,64)(H,62,65)
InChIKeyPCNACWMCNNCCLB-UHFFFAOYSA-N
XLogP10.03
TPSA154.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.21
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

methyl N-[(1S)-2-[(2S)-2-[5-[(6R)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87174403
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(3-phenylphenyl)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 127049234
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-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 168830190
methyl N-[1-[2-[[5-[10-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123655570
methyl N-[(2S)-1-[(2S)-2-[5-[6-(4,4-difluorocyclohexyl)-3-[2-[(2S)-1-[(2S)-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 127044859
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-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 122523228
methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-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 88577984
2-[5-[6-(1,3-benzothiazol-2-yl)-10-[2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 123292976
methyl N-[1-[2-[5-[6-(5-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)-10-[2-(6-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123504438
methyl N-[1-[2-[5-[10-[2-[2-[3-hydroxy-4-(methoxymethylamino)-5-methylhexyl]cyclopentyl]-1H-imidazol-5-yl]-6-(4-phenylphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123474959
2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
CID 123278980
methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-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 56952367

Frequently Asked Questions

What is the IUPAC name of 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one (CID 123378744) is 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one is C=CC1(F)CCC(C2NC(OC)C3CCC(c4ncc(C5=CC6=C(CC5)c5cc7cc(-c8cnc(C9CCCN9C(=O)C(NCOC)C9CCC(F)(F)CC9)[nH]8)ccc7n5C(c5ccccc5)O6)[nH]4)N3C2=O)CC1.
What is the InChIKey of 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is PCNACWMCNNCCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66F3N9O5/c1-4-56(58)22-18-34(19-23-56)49-54(71)68-44(16-17-45(68)52(66-49)73-3)51-62-31-41(65-51)37-12-14-39-46-28-38-27-36(13-15-42(38)69(46)55(74-47(39)29-37)35-9-6-5-7-10-35)40-30-61-50(64-40)43-11-8-26-67(43)53(70)48(63-32-72-2)33-20-24-57(59,60)25-21-33/h4-7,9-10,13,15,27-31,33-34,43-45,48-49,52,55,63,66H,1,8,11-12,14,16-26,32H2,2-3H3,(H,61,64)(H,62,65).
What are the key properties of 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one?
6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 1014.21 g/mol, XLogP of 10.03, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[10-[2-[1-[2-(4,4-difluorocyclohexyl)-2-(methoxymethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-3-(4-ethenyl-4-fluorocyclohexyl)-1-methoxy-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 123378744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).