(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone

C21H22ClFN2O4 — CID 59367894

IUPAC(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
SMILESCOc1cc2c(cc1Cl)NCC(C(=O)N1CCC(Oc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C21H22ClFN2O4/c1-27-18-11-19-17(10-16(18)22)24-12-20(29-19)21(26)25-8-6-15(7-9-25)28-14-4-2-13(23)3-5-14/h2-5,10-11,15,20,24H,6-9,12H2,1H3
InChIKeyBQNGIJKUODTSBU-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.73
Rot. Bonds4

About (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone

(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone (PubChem CID 59367894) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
PubChem CID59367894
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
SMILESCOc1cc2c(cc1Cl)NCC(C(=O)N1CCC(Oc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C21H22ClFN2O4/c1-27-18-11-19-17(10-16(18)22)24-12-20(29-19)21(26)25-8-6-15(7-9-25)28-14-4-2-13(23)3-5-14/h2-5,10-11,15,20,24H,6-9,12H2,1H3
InChIKeyBQNGIJKUODTSBU-UHFFFAOYSA-N
XLogP3.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone (CID 59367894) is (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone is COc1cc2c(cc1Cl)NCC(C(=O)N1CCC(Oc3ccc(F)cc3)CC1)O2.
What is the InChIKey of (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is BQNGIJKUODTSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-27-18-11-19-17(10-16(18)22)24-12-20(29-19)21(26)25-8-6-15(7-9-25)28-14-4-2-13(23)3-5-14/h2-5,10-11,15,20,24H,6-9,12H2,1H3.
What are the key properties of (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 420.87 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 59367894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).