6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one

C33H34Cl2FN3O4 — CID 67013401

IUPAC6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
SMILESO=C1COC(CCN2CCC(c3ccc(F)cc3)(N3CCCOC3=O)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1
InChIInChI=1S/C33H34Cl2FN3O4/c34-28-12-9-25(21-29(28)35)33(23-38(30(40)22-43-33)27-5-2-1-3-6-27)15-19-37-17-13-32(14-18-37,24-7-10-26(36)11-8-24)39-16-4-20-42-31(39)41/h1-3,5-12,21H,4,13-20,22-23H2
InChIKeyVNXISKKJUAXCPW-UHFFFAOYSA-N
MW626.56 g/mol
LogP6.61
Rot. Bonds7

About 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one

6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one (PubChem CID 67013401) has the molecular formula C33H34Cl2FN3O4 and a molecular weight of 626.56 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
PubChem CID67013401
Molecular FormulaC33H34Cl2FN3O4
Molecular Weight626.56 g/mol
Exact Mass625.19
IUPAC Name6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
SMILESO=C1COC(CCN2CCC(c3ccc(F)cc3)(N3CCCOC3=O)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1
InChIInChI=1S/C33H34Cl2FN3O4/c34-28-12-9-25(21-29(28)35)33(23-38(30(40)22-43-33)27-5-2-1-3-6-27)15-19-37-17-13-32(14-18-37,24-7-10-26(36)11-8-24)39-16-4-20-42-31(39)41/h1-3,5-12,21H,4,13-20,22-23H2
InChIKeyVNXISKKJUAXCPW-UHFFFAOYSA-N
XLogP6.61
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
The IUPAC name of 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one (CID 67013401) is 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
The canonical SMILES for 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one is O=C1COC(CCN2CCC(c3ccc(F)cc3)(N3CCCOC3=O)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
The InChIKey is VNXISKKJUAXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2FN3O4/c34-28-12-9-25(21-29(28)35)33(23-38(30(40)22-43-33)27-5-2-1-3-6-27)15-19-37-17-13-32(14-18-37,24-7-10-26(36)11-8-24)39-16-4-20-42-31(39)41/h1-3,5-12,21H,4,13-20,22-23H2.
What are the key properties of 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one has a molecular weight of 626.56 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-6-[2-[4-(4-fluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one is sourced from PubChem (CID 67013401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).