(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C24H25FN2O2 — CID 11303927

IUPAC(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C24H25FN2O2/c1-26-15-21(28)24(18-10-7-11-19(25)14-18)27-16-23(17-8-3-2-4-9-17)29-22-13-6-5-12-20(22)27/h2-14,21,23-24,26,28H,15-16H2,1H3/t21-,23+,24+/m1/s1
InChIKeyDAQQEUNYRWDGFD-NHTMILBNSA-N
MW392.47 g/mol
LogP4.09
Rot. Bonds6

About (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 11303927) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID11303927
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C24H25FN2O2/c1-26-15-21(28)24(18-10-7-11-19(25)14-18)27-16-23(17-8-3-2-4-9-17)29-22-13-6-5-12-20(22)27/h2-14,21,23-24,26,28H,15-16H2,1H3/t21-,23+,24+/m1/s1
InChIKeyDAQQEUNYRWDGFD-NHTMILBNSA-N
XLogP4.09
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 11303927) is (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@@H](c2ccccc2)Oc2ccccc21.
What is the InChIKey of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is DAQQEUNYRWDGFD-NHTMILBNSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-26-15-21(28)24(18-10-7-11-19(25)14-18)27-16-23(17-8-3-2-4-9-17)29-22-13-6-5-12-20(22)27/h2-14,21,23-24,26,28H,15-16H2,1H3/t21-,23+,24+/m1/s1.
What are the key properties of (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 392.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-[(2R)-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 11303927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).