(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one

C20H19ClN2O2 — CID 153339130

IUPAC(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one
SMILESN[C@@]1(c2ccccc2Cl)CCC[C@H]2OC(=O)C(c3ccccc3)N=C21
InChIInChI=1S/C20H19ClN2O2/c21-15-10-5-4-9-14(15)20(22)12-6-11-16-18(20)23-17(19(24)25-16)13-7-2-1-3-8-13/h1-5,7-10,16-17H,6,11-12,22H2/t16-,17?,20-/m1/s1
InChIKeyLBRTXSXKMJKSNC-RMRANGLJSA-N
MW354.84 g/mol
LogP3.79
Rot. Bonds2

About (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one

(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one (PubChem CID 153339130) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one
PubChem CID153339130
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one
SMILESN[C@@]1(c2ccccc2Cl)CCC[C@H]2OC(=O)C(c3ccccc3)N=C21
InChIInChI=1S/C20H19ClN2O2/c21-15-10-5-4-9-14(15)20(22)12-6-11-16-18(20)23-17(19(24)25-16)13-7-2-1-3-8-13/h1-5,7-10,16-17H,6,11-12,22H2/t16-,17?,20-/m1/s1
InChIKeyLBRTXSXKMJKSNC-RMRANGLJSA-N
XLogP3.79
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one?
The IUPAC name of (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one (CID 153339130) is (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one?
The canonical SMILES for (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one is N[C@@]1(c2ccccc2Cl)CCC[C@H]2OC(=O)C(c3ccccc3)N=C21.
What is the InChIKey of (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one?
The InChIKey is LBRTXSXKMJKSNC-RMRANGLJSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-15-10-5-4-9-14(15)20(22)12-6-11-16-18(20)23-17(19(24)25-16)13-7-2-1-3-8-13/h1-5,7-10,16-17H,6,11-12,22H2/t16-,17?,20-/m1/s1.
What are the key properties of (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one?
(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one has a molecular weight of 354.84 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 153339130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).