N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C23H20ClFN4O2 — CID 50992125

IUPACN-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CO[C@@H](c2ccccc2)C(N)=N1
InChIInChI=1S/C23H20ClFN4O2/c1-23(13-31-20(21(26)29-23)14-5-3-2-4-6-14)17-11-16(8-9-18(17)25)28-22(30)19-10-7-15(24)12-27-19/h2-12,20H,13H2,1H3,(H2,26,29)(H,28,30)/t20-,23-/m0/s1
InChIKeyMSZLFGYTNBQOQH-REWPJTCUSA-N
MW438.89 g/mol
LogP4.47
Rot. Bonds4

About N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 50992125) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID50992125
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC NameN-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CO[C@@H](c2ccccc2)C(N)=N1
InChIInChI=1S/C23H20ClFN4O2/c1-23(13-31-20(21(26)29-23)14-5-3-2-4-6-14)17-11-16(8-9-18(17)25)28-22(30)19-10-7-15(24)12-27-19/h2-12,20H,13H2,1H3,(H2,26,29)(H,28,30)/t20-,23-/m0/s1
InChIKeyMSZLFGYTNBQOQH-REWPJTCUSA-N
XLogP4.47
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 50992125) is N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CO[C@@H](c2ccccc2)C(N)=N1.
What is the InChIKey of N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is MSZLFGYTNBQOQH-REWPJTCUSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-23(13-31-20(21(26)29-23)14-5-3-2-4-6-14)17-11-16(8-9-18(17)25)28-22(30)19-10-7-15(24)12-27-19/h2-12,20H,13H2,1H3,(H2,26,29)(H,28,30)/t20-,23-/m0/s1.
What are the key properties of N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,6S)-5-amino-3-methyl-6-phenyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 50992125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).