[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate

C18H16ClFN2O3 — CID 88850200

IUPAC[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate
SMILESCC1(c2cccc(-c3ccc(F)c(Cl)c3)c2)COCC(NOC=O)=N1
InChIInChI=1S/C18H16ClFN2O3/c1-18(10-24-9-17(21-18)22-25-11-23)14-4-2-3-12(7-14)13-5-6-16(20)15(19)8-13/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyBGSSNYNYHWPEQO-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.47
Rot. Bonds4

About [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate

[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate (PubChem CID 88850200) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate.

Molecular Properties

Compound Name[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate
PubChem CID88850200
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate
SMILESCC1(c2cccc(-c3ccc(F)c(Cl)c3)c2)COCC(NOC=O)=N1
InChIInChI=1S/C18H16ClFN2O3/c1-18(10-24-9-17(21-18)22-25-11-23)14-4-2-3-12(7-14)13-5-6-16(20)15(19)8-13/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyBGSSNYNYHWPEQO-UHFFFAOYSA-N
XLogP3.47
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate?
The IUPAC name of [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate (CID 88850200) is [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate.
What is the SMILES notation for [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate?
The canonical SMILES for [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate is CC1(c2cccc(-c3ccc(F)c(Cl)c3)c2)COCC(NOC=O)=N1.
What is the InChIKey of [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate?
The InChIKey is BGSSNYNYHWPEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-18(10-24-9-17(21-18)22-25-11-23)14-4-2-3-12(7-14)13-5-6-16(20)15(19)8-13/h2-8,11H,9-10H2,1H3,(H,21,22).
What are the key properties of [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate?
[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate has a molecular weight of 362.79 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate is sourced from PubChem (CID 88850200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).