(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide

C18H20FN3O3 — CID 167526990

IUPAC(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide
SMILESC[C@H]1COc2nc(C(=O)NCCO)c(Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C18H20FN3O3/c1-11-10-25-18-15(21-11)9-13(8-12-2-4-14(19)5-3-12)16(22-18)17(24)20-6-7-23/h2-5,9,11,21,23H,6-8,10H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyQKAHEPMKBVPALO-NSHDSACASA-N
MW345.37 g/mol
LogP1.73
Rot. Bonds5

About (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide

(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide (PubChem CID 167526990) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide
PubChem CID167526990
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide
SMILESC[C@H]1COc2nc(C(=O)NCCO)c(Cc3ccc(F)cc3)cc2N1
InChIInChI=1S/C18H20FN3O3/c1-11-10-25-18-15(21-11)9-13(8-12-2-4-14(19)5-3-12)16(22-18)17(24)20-6-7-23/h2-5,9,11,21,23H,6-8,10H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyQKAHEPMKBVPALO-NSHDSACASA-N
XLogP1.73
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-ethyl-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 167526455
[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methanol
CID 175915910
[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 167526882
[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl] N-tert-butylcarbamate
CID 175410882
[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-[7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methanone
CID 174053451
[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate
CID 167526641
tert-butyl-[2-[[7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]oxy]ethoxy]-dimethylsilane
CID 174053139
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526483
benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526474
2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526754
(2S)-N-tert-butyl-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 167526546
tert-butyl N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 167526967

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide (CID 167526990) is (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide is C[C@H]1COc2nc(C(=O)NCCO)c(Cc3ccc(F)cc3)cc2N1.
What is the InChIKey of (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide?
The InChIKey is QKAHEPMKBVPALO-NSHDSACASA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-10-25-18-15(21-11)9-13(8-12-2-4-14(19)5-3-12)16(22-18)17(24)20-6-7-23/h2-5,9,11,21,23H,6-8,10H2,1H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide?
(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 167526990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).