tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate

C41H54F2N4O7Si — CID 174043060

IUPACtert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
SMILESCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(C(=O)OC(C)(C)C)C1[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C41H54F2N4O7Si/c1-10-45-37(28-17-16-27(20-28)25-53-55(8,9)41(5,6)7)47(39(51)54-40(2,3)4)46-23-31(36(49)44-22-29-18-19-30(42)21-32(29)43)34(48)35(33(46)38(45)50)52-24-26-14-12-11-13-15-26/h11-15,18-19,21,23,27-28,37H,10,16-17,20,22,24-25H2,1-9H3,(H,44,49)/t27-,28+,37?/m1/s1
InChIKeyZGRSVOSTTGLBOH-XXAOTXJLSA-N
MW780.99 g/mol
LogP7.75
Rot. Bonds11

About tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate

tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate (PubChem CID 174043060) has the molecular formula C41H54F2N4O7Si and a molecular weight of 780.99 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
PubChem CID174043060
Molecular FormulaC41H54F2N4O7Si
Molecular Weight780.99 g/mol
Exact Mass780.37
IUPAC Nametert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
SMILESCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(C(=O)OC(C)(C)C)C1[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C41H54F2N4O7Si/c1-10-45-37(28-17-16-27(20-28)25-53-55(8,9)41(5,6)7)47(39(51)54-40(2,3)4)46-23-31(36(49)44-22-29-18-19-30(42)21-32(29)43)34(48)35(33(46)38(45)50)52-24-26-14-12-11-13-15-26/h11-15,18-19,21,23,27-28,37H,10,16-17,20,22,24-25H2,1-9H3,(H,44,49)/t27-,28+,37?/m1/s1
InChIKeyZGRSVOSTTGLBOH-XXAOTXJLSA-N
XLogP7.75
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.99
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate with MolForge

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Related Compounds

(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235246
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314911
1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 164590529
N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-13-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 175768900
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 163897679
(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen
CID 164590429
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 163235277
(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-formyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 155145550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate (CID 174043060) is tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate is CCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(C(=O)OC(C)(C)C)C1[C@H]1CC[C@@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
The InChIKey is ZGRSVOSTTGLBOH-XXAOTXJLSA-N. The full InChI is InChI=1S/C41H54F2N4O7Si/c1-10-45-37(28-17-16-27(20-28)25-53-55(8,9)41(5,6)7)47(39(51)54-40(2,3)4)46-23-31(36(49)44-22-29-18-19-30(42)21-32(29)43)34(48)35(33(46)38(45)50)52-24-26-14-12-11-13-15-26/h11-15,18-19,21,23,27-28,37H,10,16-17,20,22,24-25H2,1-9H3,(H,44,49)/t27-,28+,37?/m1/s1.
What are the key properties of tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate?
tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate has a molecular weight of 780.99 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate is sourced from PubChem (CID 174043060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).