methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate

C24H24FN3O3 — CID 126498255

IUPACmethyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3c2N(Cc2ccc(F)cc2)CCO3)cc1
InChIInChI=1S/C24H24FN3O3/c1-16(18-5-7-19(8-6-18)24(29)30-2)27-23-22-21(11-12-26-23)31-14-13-28(22)15-17-3-9-20(25)10-4-17/h3-12,16H,13-15H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyBNDRMFGPHVWTPI-INIZCTEOSA-N
MW421.47 g/mol
LogP4.58
Rot. Bonds6

About methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (PubChem CID 126498255) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
PubChem CID126498255
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Namemethyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3c2N(Cc2ccc(F)cc2)CCO3)cc1
InChIInChI=1S/C24H24FN3O3/c1-16(18-5-7-19(8-6-18)24(29)30-2)27-23-22-21(11-12-26-23)31-14-13-28(22)15-17-3-9-20(25)10-4-17/h3-12,16H,13-15H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyBNDRMFGPHVWTPI-INIZCTEOSA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261121
methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261214
methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261142
4-[(3-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146274015
4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
CID 126498375
benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate
CID 146274011
N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146273969
methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
CID 82345508
methyl 2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]pyridine-4-carboxylate
CID 58247772
methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499531
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (CID 126498255) is methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3c2N(Cc2ccc(F)cc2)CCO3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The InChIKey is BNDRMFGPHVWTPI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-16(18-5-7-19(8-6-18)24(29)30-2)27-23-22-21(11-12-26-23)31-14-13-28(22)15-17-3-9-20(25)10-4-17/h3-12,16H,13-15H2,1-2H3,(H,26,27)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate has a molecular weight of 421.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is sourced from PubChem (CID 126498255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).