(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine

C20H16F2N2OS — CID 122641640

IUPAC(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine
SMILESCC#Cc1ccc2sc3ccc([C@@]4(C)N=C(N)OCC4(F)F)cc3c2c1
InChIInChI=1S/C20H16F2N2OS/c1-3-4-12-5-7-16-14(9-12)15-10-13(6-8-17(15)26-16)19(2)20(21,22)11-25-18(23)24-19/h5-10H,11H2,1-2H3,(H2,23,24)/t19-/m1/s1
InChIKeyYZFSPSBGKUKIIH-LJQANCHMSA-N
MW370.42 g/mol
LogP4.62
Rot. Bonds1

About (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine

(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine (PubChem CID 122641640) has the molecular formula C20H16F2N2OS and a molecular weight of 370.42 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine
PubChem CID122641640
Molecular FormulaC20H16F2N2OS
Molecular Weight370.42 g/mol
Exact Mass370.10
IUPAC Name(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine
SMILESCC#Cc1ccc2sc3ccc([C@@]4(C)N=C(N)OCC4(F)F)cc3c2c1
InChIInChI=1S/C20H16F2N2OS/c1-3-4-12-5-7-16-14(9-12)15-10-13(6-8-17(15)26-16)19(2)20(21,22)11-25-18(23)24-19/h5-10H,11H2,1-2H3,(H2,23,24)/t19-/m1/s1
InChIKeyYZFSPSBGKUKIIH-LJQANCHMSA-N
XLogP4.62
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine (CID 122641640) is (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine is CC#Cc1ccc2sc3ccc([C@@]4(C)N=C(N)OCC4(F)F)cc3c2c1.
What is the InChIKey of (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine?
The InChIKey is YZFSPSBGKUKIIH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16F2N2OS/c1-3-4-12-5-7-16-14(9-12)15-10-13(6-8-17(15)26-16)19(2)20(21,22)11-25-18(23)24-19/h5-10H,11H2,1-2H3,(H2,23,24)/t19-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine?
(4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine has a molecular weight of 370.42 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-methyl-4-(8-prop-1-ynyldibenzothiophen-2-yl)-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 122641640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).