6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine

C39H37FN8OS — CID 90298217

IUPAC6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC12CC(c3ncc(-c4cc(F)c5c(c4)OC(c4cnc(C6CC6)s4)n4c-5cc5cc(-c6cnc(C7CC8(C)CC8N7)[nH]6)ccc54)[nH]3)NC1C2
InChIInChI=1S/C39H37FN8OS/c1-38-11-23(44-31(38)13-38)34-41-15-25(46-34)19-5-6-27-21(7-19)9-28-33-22(40)8-20(26-16-42-35(47-26)24-12-39(2)14-32(39)45-24)10-29(33)49-37(48(27)28)30-17-43-36(50-30)18-3-4-18/h5-10,15-18,23-24,31-32,37,44-45H,3-4,11-14H2,1-2H3,(H,41,46)(H,42,47)
InChIKeyDZJFKGIZTWLCSM-UHFFFAOYSA-N
MW684.85 g/mol
LogP8.13
Rot. Bonds6

About 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine

6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90298217) has the molecular formula C39H37FN8OS and a molecular weight of 684.85 g/mol. Its IUPAC name is 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90298217
Molecular FormulaC39H37FN8OS
Molecular Weight684.85 g/mol
Exact Mass684.28
IUPAC Name6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC12CC(c3ncc(-c4cc(F)c5c(c4)OC(c4cnc(C6CC6)s4)n4c-5cc5cc(-c6cnc(C7CC8(C)CC8N7)[nH]6)ccc54)[nH]3)NC1C2
InChIInChI=1S/C39H37FN8OS/c1-38-11-23(44-31(38)13-38)34-41-15-25(46-34)19-5-6-27-21(7-19)9-28-33-22(40)8-20(26-16-42-35(47-26)24-12-39(2)14-32(39)45-24)10-29(33)49-37(48(27)28)30-17-43-36(50-30)18-3-4-18/h5-10,15-18,23-24,31-32,37,44-45H,3-4,11-14H2,1-2H3,(H,41,46)(H,42,47)
InChIKeyDZJFKGIZTWLCSM-UHFFFAOYSA-N
XLogP8.13
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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Related Compounds

methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-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 135300941
3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 123185250
10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 90299505
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-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 135165700
6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-dimethyl-6H-indolo[1,2-c][1,3]benzoxazine
CID 118532056
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-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-oxobut-3-en-2-yl]carbamate
CID 139437192
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)acetyl]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 146951835
methyl N-[1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-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 126553826
methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 144668791
1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 144669078
methyl N-[1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-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 76955801
methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 144668969

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90298217) is 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is CC12CC(c3ncc(-c4cc(F)c5c(c4)OC(c4cnc(C6CC6)s4)n4c-5cc5cc(-c6cnc(C7CC8(C)CC8N7)[nH]6)ccc54)[nH]3)NC1C2.
What is the InChIKey of 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is DZJFKGIZTWLCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN8OS/c1-38-11-23(44-31(38)13-38)34-41-15-25(46-34)19-5-6-27-21(7-19)9-28-33-22(40)8-20(26-16-42-35(47-26)24-12-39(2)14-32(39)45-24)10-29(33)49-37(48(27)28)30-17-43-36(50-30)18-3-4-18/h5-10,15-18,23-24,31-32,37,44-45H,3-4,11-14H2,1-2H3,(H,41,46)(H,42,47).
What are the key properties of 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 684.85 g/mol, XLogP of 8.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis[2-(5-methyl-2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).