(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C31H35N3O3 — CID 42605498

IUPAC(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1nc2cc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)ccc2n1C
InChIInChI=1S/C31H35N3O3/c1-21(23-11-13-24(14-12-23)25-15-16-28-27(19-25)32-22(2)33(28)5)34-18-17-31(37-29(34)35,20-30(3,4)36)26-9-7-6-8-10-26/h6-16,19,21,36H,17-18,20H2,1-5H3/t21-,31-/m0/s1
InChIKeyVWKPVCRNVCWRNI-BGOLNKOXSA-N
MW497.64 g/mol
LogP6.51
Rot. Bonds6

About (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 42605498) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID42605498
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1nc2cc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)ccc2n1C
InChIInChI=1S/C31H35N3O3/c1-21(23-11-13-24(14-12-23)25-15-16-28-27(19-25)32-22(2)33(28)5)34-18-17-31(37-29(34)35,20-30(3,4)36)26-9-7-6-8-10-26/h6-16,19,21,36H,17-18,20H2,1-5H3/t21-,31-/m0/s1
InChIKeyVWKPVCRNVCWRNI-BGOLNKOXSA-N
XLogP6.51
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 42605498) is (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is Cc1nc2cc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)ccc2n1C.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is VWKPVCRNVCWRNI-BGOLNKOXSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-21(23-11-13-24(14-12-23)25-15-16-28-27(19-25)32-22(2)33(28)5)34-18-17-31(37-29(34)35,20-30(3,4)36)26-9-7-6-8-10-26/h6-16,19,21,36H,17-18,20H2,1-5H3/t21-,31-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 42605498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).