tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate

C29H30F2N4O7 — CID 170283788

IUPACtert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)NC[C@@H]2CON
InChIInChI=1S/C29H30F2N4O7/c1-29(2,3)42-28(39)35(13-18-9-10-19(30)11-22(18)31)27(38)21-14-34-20(16-41-32)12-33-26(37)23(34)25(24(21)36)40-15-17-7-5-4-6-8-17/h4-11,14,20H,12-13,15-16,32H2,1-3H3,(H,33,37)/t20-/m1/s1
InChIKeyLTIKTVHTILNJQB-HXUWFJFHSA-N
MW584.58 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate

tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 170283788) has the molecular formula C29H30F2N4O7 and a molecular weight of 584.58 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate
PubChem CID170283788
Molecular FormulaC29H30F2N4O7
Molecular Weight584.58 g/mol
Exact Mass584.21
IUPAC Nametert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)NC[C@@H]2CON
InChIInChI=1S/C29H30F2N4O7/c1-29(2,3)42-28(39)35(13-18-9-10-19(30)11-22(18)31)27(38)21-14-34-20(16-41-32)12-33-26(37)23(34)25(24(21)36)40-15-17-7-5-4-6-8-17/h4-11,14,20H,12-13,15-16,32H2,1-3H3,(H,33,37)/t20-/m1/s1
InChIKeyLTIKTVHTILNJQB-HXUWFJFHSA-N
XLogP3.46
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594316
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
CID 152874952
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130237696
(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
(2,4-difluorophenyl)methyl-[(1R,10S,13R)-3'-(fluoromethyl)-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-13,5'-4H-1,2-oxazole]-4-carbonyl]carbamic acid
CID 170169051
N-[(2,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)-4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426985
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
(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
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-(trideuteriomethoxy)-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235271
(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 N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 170283788) is tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)NC[C@@H]2CON.
What is the InChIKey of tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The InChIKey is LTIKTVHTILNJQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30F2N4O7/c1-29(2,3)42-28(39)35(13-18-9-10-19(30)11-22(18)31)27(38)21-14-34-20(16-41-32)12-33-26(37)23(34)25(24(21)36)40-15-17-7-5-4-6-8-17/h4-11,14,20H,12-13,15-16,32H2,1-3H3,(H,33,37)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 584.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(aminooxymethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carbonyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 170283788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).