1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol

C18H19ClF2N2O2 — CID 69036522

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)C(c1cc(F)cc(F)c1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C18H19ClF2N2O2/c1-22-10-16(24)18(11-6-13(20)9-14(21)7-11)23-4-5-25-17-3-2-12(19)8-15(17)23/h2-3,6-9,16,18,22,24H,4-5,10H2,1H3
InChIKeyJARDVEIUNTUOPU-UHFFFAOYSA-N
MW368.81 g/mol
LogP3.14
Rot. Bonds5

About 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol (PubChem CID 69036522) has the molecular formula C18H19ClF2N2O2 and a molecular weight of 368.81 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol
PubChem CID69036522
Molecular FormulaC18H19ClF2N2O2
Molecular Weight368.81 g/mol
Exact Mass368.11
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)C(c1cc(F)cc(F)c1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C18H19ClF2N2O2/c1-22-10-16(24)18(11-6-13(20)9-14(21)7-11)23-4-5-25-17-3-2-12(19)8-15(17)23/h2-3,6-9,16,18,22,24H,4-5,10H2,1H3
InChIKeyJARDVEIUNTUOPU-UHFFFAOYSA-N
XLogP3.14
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol (CID 69036522) is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol is CNCC(O)C(c1cc(F)cc(F)c1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol?
The InChIKey is JARDVEIUNTUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O2/c1-22-10-16(24)18(11-6-13(20)9-14(21)7-11)23-4-5-25-17-3-2-12(19)8-15(17)23/h2-3,6-9,16,18,22,24H,4-5,10H2,1H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol?
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol has a molecular weight of 368.81 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(3,5-difluorophenyl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 69036522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).