tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate

C30H30F2N6O5 — CID 140746366

IUPACtert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate
SMILESCc1nc2cc(F)c(-c3cnc(C4(O)CN(C(=O)OC(C)(C)C)C4)nc3)cn2c1CN1C(=O)[C@@H](C)Oc2c(F)cccc21
InChIInChI=1S/C30H30F2N6O5/c1-16-23(13-38-22-8-6-7-20(31)25(22)42-17(2)26(38)39)37-12-19(21(32)9-24(37)35-16)18-10-33-27(34-11-18)30(41)14-36(15-30)28(40)43-29(3,4)5/h6-12,17,41H,13-15H2,1-5H3/t17-/m1/s1
InChIKeyJOFVOBWDWMROPZ-QGZVFWFLSA-N
MW592.60 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 140746366) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 g/mol. Its IUPAC name is tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate
PubChem CID140746366
Molecular FormulaC30H30F2N6O5
Molecular Weight592.60 g/mol
Exact Mass592.22
IUPAC Nametert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate
SMILESCc1nc2cc(F)c(-c3cnc(C4(O)CN(C(=O)OC(C)(C)C)C4)nc3)cn2c1CN1C(=O)[C@@H](C)Oc2c(F)cccc21
InChIInChI=1S/C30H30F2N6O5/c1-16-23(13-38-22-8-6-7-20(31)25(22)42-17(2)26(38)39)37-12-19(21(32)9-24(37)35-16)18-10-33-27(34-11-18)30(41)14-36(15-30)28(40)43-29(3,4)5/h6-12,17,41H,13-15H2,1-5H3/t17-/m1/s1
InChIKeyJOFVOBWDWMROPZ-QGZVFWFLSA-N
XLogP4.13
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate
CID 131735247
(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
CID 122601606
6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 122601669
4-[[7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]pyrido[4,3-b][1,4]oxazin-3-one
CID 122601777
3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile
CID 134497445
(2R)-4-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-8-(trifluoromethyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 122601705
[7-fluoro-3-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2-oxo-1,3-benzoxazol-4-yl] formate
CID 140746334
5-[(2R)-4-[(6-cyano-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-2-fluorobenzenesulfonamide
CID 134497260
tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene
CID 144859218
(1S,5S)-3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118235874
tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 169247288
1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-fluoropiperidine-4-carboxylic acid
CID 118235823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate (CID 140746366) is tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate is Cc1nc2cc(F)c(-c3cnc(C4(O)CN(C(=O)OC(C)(C)C)C4)nc3)cn2c1CN1C(=O)[C@@H](C)Oc2c(F)cccc21.
What is the InChIKey of tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is JOFVOBWDWMROPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c1-16-23(13-38-22-8-6-7-20(31)25(22)42-17(2)26(38)39)37-12-19(21(32)9-24(37)35-16)18-10-33-27(34-11-18)30(41)14-36(15-30)28(40)43-29(3,4)5/h6-12,17,41H,13-15H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 592.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[7-fluoro-3-[[(2R)-8-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 140746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).