(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

C19H15BrF3N5O — CID 71549953

IUPAC(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=N[C@@](c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)(C(F)F)COC1
InChIInChI=1S/C19H15BrF3N5O/c20-11-5-10-3-4-25-17(16(10)26-7-11)27-12-1-2-14(21)13(6-12)19(18(22)23)9-29-8-15(24)28-19/h1-7,18H,8-9H2,(H2,24,28)(H,25,27)/t19-/m0/s1
InChIKeyPZBFITCCFKBBLL-IBGZPJMESA-N
MW466.26 g/mol
LogP4.12
Rot. Bonds4

About (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 71549953) has the molecular formula C19H15BrF3N5O and a molecular weight of 466.26 g/mol. Its IUPAC name is (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID71549953
Molecular FormulaC19H15BrF3N5O
Molecular Weight466.26 g/mol
Exact Mass465.04
IUPAC Name(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=N[C@@](c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)(C(F)F)COC1
InChIInChI=1S/C19H15BrF3N5O/c20-11-5-10-3-4-25-17(16(10)26-7-11)27-12-1-2-14(21)13(6-12)19(18(22)23)9-29-8-15(24)28-19/h1-7,18H,8-9H2,(H2,24,28)(H,25,27)/t19-/m0/s1
InChIKeyPZBFITCCFKBBLL-IBGZPJMESA-N
XLogP4.12
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.26
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 71549953) is (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is NC1=N[C@@](c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)(C(F)F)COC1.
What is the InChIKey of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is PZBFITCCFKBBLL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15BrF3N5O/c20-11-5-10-3-4-25-17(16(10)26-7-11)27-12-1-2-14(21)13(6-12)19(18(22)23)9-29-8-15(24)28-19/h1-7,18H,8-9H2,(H2,24,28)(H,25,27)/t19-/m0/s1.
What are the key properties of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 466.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 71549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).