tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C35H32ClFN4O4 — CID 123782075

IUPACtert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOc1cc(F)cc(C2Oc3cc(-c4cnc(C5CC6CC6N5C(=O)OC(C)(C)C)[nH]4)ccc3-c3cc4cc(Cl)ccc4n32)c1
InChIInChI=1S/C35H32ClFN4O4/c1-35(2,3)45-34(42)41-28-12-20(28)14-30(41)32-38-17-26(39-32)18-5-7-25-29-13-19-9-22(36)6-8-27(19)40(29)33(44-31(25)15-18)21-10-23(37)16-24(11-21)43-4/h5-11,13,15-17,20,28,30,33H,12,14H2,1-4H3,(H,38,39)
InChIKeyKAPWFJIUGJRKMN-UHFFFAOYSA-N
MW627.12 g/mol
LogP8.51
Rot. Bonds4

About tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123782075) has the molecular formula C35H32ClFN4O4 and a molecular weight of 627.12 g/mol. Its IUPAC name is tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123782075
Molecular FormulaC35H32ClFN4O4
Molecular Weight627.12 g/mol
Exact Mass626.21
IUPAC Nametert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOc1cc(F)cc(C2Oc3cc(-c4cnc(C5CC6CC6N5C(=O)OC(C)(C)C)[nH]4)ccc3-c3cc4cc(Cl)ccc4n32)c1
InChIInChI=1S/C35H32ClFN4O4/c1-35(2,3)45-34(42)41-28-12-20(28)14-30(41)32-38-17-26(39-32)18-5-7-25-29-13-19-9-22(36)6-8-27(19)40(29)33(44-31(25)15-18)21-10-23(37)16-24(11-21)43-4/h5-11,13,15-17,20,28,30,33H,12,14H2,1-4H3,(H,38,39)
InChIKeyKAPWFJIUGJRKMN-UHFFFAOYSA-N
XLogP8.51
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

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-(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-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-(4,4-difluoro-2,3-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 139292893
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-1-fluoro-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 155535951
methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-10-[2-[(2S,4R)-4-fluoro-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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56952566
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[12-fluoro-3-[2-[(2S,4R)-4-fluoro-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 56952670
methyl N-[(2S)-1-[(2S)-2-[5-[6-(4-chlorophenyl)-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 56952769
methyl N-[(2S)-1-[(2S)-2-[5-[6-(4-fluorophenyl)-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 56952863
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-fluorophenyl)-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 56952964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123782075) is tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COc1cc(F)cc(C2Oc3cc(-c4cnc(C5CC6CC6N5C(=O)OC(C)(C)C)[nH]4)ccc3-c3cc4cc(Cl)ccc4n32)c1.
What is the InChIKey of tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is KAPWFJIUGJRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClFN4O4/c1-35(2,3)45-34(42)41-28-12-20(28)14-30(41)32-38-17-26(39-32)18-5-7-25-29-13-19-9-22(36)6-8-27(19)40(29)33(44-31(25)15-18)21-10-23(37)16-24(11-21)43-4/h5-11,13,15-17,20,28,30,33H,12,14H2,1-4H3,(H,38,39).
What are the key properties of tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 627.12 g/mol, XLogP of 8.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123782075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).