N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine

C15H13N3O — CID 88918636

IUPACN-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine
SMILESC#Cc1cccc(Nc2cnc3c(c2)OCCN3)c1
InChIInChI=1S/C15H13N3O/c1-2-11-4-3-5-12(8-11)18-13-9-14-15(17-10-13)16-6-7-19-14/h1,3-5,8-10,18H,6-7H2,(H,16,17)
InChIKeyKWWMRQJHXQRARX-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.61
Rot. Bonds2

About N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine

N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine (PubChem CID 88918636) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine
PubChem CID88918636
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC NameN-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine
SMILESC#Cc1cccc(Nc2cnc3c(c2)OCCN3)c1
InChIInChI=1S/C15H13N3O/c1-2-11-4-3-5-12(8-11)18-13-9-14-15(17-10-13)16-6-7-19-14/h1,3-5,8-10,18H,6-7H2,(H,16,17)
InChIKeyKWWMRQJHXQRARX-UHFFFAOYSA-N
XLogP2.61
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
7-(3-methoxyphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 117000684
7-isocyano-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 59019416
7-(2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 117000677
3-bromo-N-(3-ethynylphenyl)pyridin-2-amine
CID 61374877
3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;dihydrochloride
CID 141075703
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
CID 43803944
N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 72945807
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
CID 123297823
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine?
The IUPAC name of N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine (CID 88918636) is N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine?
The canonical SMILES for N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine is C#Cc1cccc(Nc2cnc3c(c2)OCCN3)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine?
The InChIKey is KWWMRQJHXQRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-2-11-4-3-5-12(8-11)18-13-9-14-15(17-10-13)16-6-7-19-14/h1,3-5,8-10,18H,6-7H2,(H,16,17).
What are the key properties of N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine?
N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine has a molecular weight of 251.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine is sourced from PubChem (CID 88918636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).