12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C39H37ClF2N8O2 — CID 123292184

IUPAC12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCN1CCOc2cc(C3Oc4cc(-c5cnc(C6CC(F)CN6C)[nH]5)ccc4-c4c(Cl)c5cc(-c6cnc(C7CC(F)CN7)[nH]6)ccc5n43)ccc21
InChIInChI=1S/C39H37ClF2N8O2/c1-48-9-10-51-34-13-22(5-8-31(34)48)39-50-30-7-4-20(28-17-44-37(46-28)27-14-23(41)16-43-27)11-26(30)35(40)36(50)25-6-3-21(12-33(25)52-39)29-18-45-38(47-29)32-15-24(42)19-49(32)2/h3-8,11-13,17-18,23-24,27,32,39,43H,9-10,14-16,19H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyILWJUBJDNFJBJX-UHFFFAOYSA-N
MW723.23 g/mol
LogP7.60
Rot. Bonds5

About 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine

12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 123292184) has the molecular formula C39H37ClF2N8O2 and a molecular weight of 723.23 g/mol. Its IUPAC name is 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID123292184
Molecular FormulaC39H37ClF2N8O2
Molecular Weight723.23 g/mol
Exact Mass722.27
IUPAC Name12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCN1CCOc2cc(C3Oc4cc(-c5cnc(C6CC(F)CN6C)[nH]5)ccc4-c4c(Cl)c5cc(-c6cnc(C7CC(F)CN7)[nH]6)ccc5n43)ccc21
InChIInChI=1S/C39H37ClF2N8O2/c1-48-9-10-51-34-13-22(5-8-31(34)48)39-50-30-7-4-20(28-17-44-37(46-28)27-14-23(41)16-43-27)11-26(30)35(40)36(50)25-6-3-21(12-33(25)52-39)29-18-45-38(47-29)32-15-24(42)19-49(32)2/h3-8,11-13,17-18,23-24,27,32,39,43H,9-10,14-16,19H2,1-2H3,(H,44,46)(H,45,47)
InChIKeyILWJUBJDNFJBJX-UHFFFAOYSA-N
XLogP7.60
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.23
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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Related Compounds

Elbasvir
CID 71661251
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 N-[(1S)-2-[(2S)-2-[5-[(6S)-10-[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-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87174426
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]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-phenylethanone
CID 88577755
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-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 88577946
methyl N-[(2S)-1-[(2S)-2-[5-[6-(cyclohexylmethyl)-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 127043486
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-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 132941100
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-7-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 139292383
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-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 139292504
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-fluoro-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 139292510
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3,4-dihydrochromen-7-yl)-1-fluoro-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 139292756
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-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 139292757

Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 123292184) is 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CN1CCOc2cc(C3Oc4cc(-c5cnc(C6CC(F)CN6C)[nH]5)ccc4-c4c(Cl)c5cc(-c6cnc(C7CC(F)CN7)[nH]6)ccc5n43)ccc21.
What is the InChIKey of 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is ILWJUBJDNFJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF2N8O2/c1-48-9-10-51-34-13-22(5-8-31(34)48)39-50-30-7-4-20(28-17-44-37(46-28)27-14-23(41)16-43-27)11-26(30)35(40)36(50)25-6-3-21(12-33(25)52-39)29-18-45-38(47-29)32-15-24(42)19-49(32)2/h3-8,11-13,17-18,23-24,27,32,39,43H,9-10,14-16,19H2,1-2H3,(H,44,46)(H,45,47).
What are the key properties of 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 723.23 g/mol, XLogP of 7.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-[2-(4-fluoro-1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]-10-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 123292184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).