[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C20H19ClFN5O2 — CID 167821671

IUPAC[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOc3cc(N(C)C)ccc32)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN5O2/c1-12-19(23-24-27(12)14-4-6-16(22)15(21)10-14)20(28)26-8-9-29-18-11-13(25(2)3)5-7-17(18)26/h4-7,10-11H,8-9H2,1-3H3
InChIKeyAJONOJRBJVUXFU-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.47
Rot. Bonds3

About [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 167821671) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID167821671
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCc1c(C(=O)N2CCOc3cc(N(C)C)ccc32)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN5O2/c1-12-19(23-24-27(12)14-4-6-16(22)15(21)10-14)20(28)26-8-9-29-18-11-13(25(2)3)5-7-17(18)26/h4-7,10-11H,8-9H2,1-3H3
InChIKeyAJONOJRBJVUXFU-UHFFFAOYSA-N
XLogP3.47
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 167821671) is [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is Cc1c(C(=O)N2CCOc3cc(N(C)C)ccc32)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is AJONOJRBJVUXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-12-19(23-24-27(12)14-4-6-16(22)15(21)10-14)20(28)26-8-9-29-18-11-13(25(2)3)5-7-17(18)26/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 415.86 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 167821671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).