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

C30H33N3O3 — CID 66856543

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc3c(c2)ncn3C)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C30H33N3O3/c1-21(22-10-12-23(13-11-22)24-14-15-27-26(18-24)31-20-32(27)4)33-17-16-30(36-28(33)34,19-29(2,3)35)25-8-6-5-7-9-25/h5-15,18,20-21,35H,16-17,19H2,1-4H3/t21-,30?/m0/s1
InChIKeyFNJVDGQPKYKOSE-UHWFRNQFSA-N
MW483.61 g/mol
LogP6.20
Rot. Bonds6

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

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66856543) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID66856543
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc3c(c2)ncn3C)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C30H33N3O3/c1-21(22-10-12-23(13-11-22)24-14-15-27-26(18-24)31-20-32(27)4)33-17-16-30(36-28(33)34,19-29(2,3)35)25-8-6-5-7-9-25/h5-15,18,20-21,35H,16-17,19H2,1-4H3/t21-,30?/m0/s1
InChIKeyFNJVDGQPKYKOSE-UHWFRNQFSA-N
XLogP6.20
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 66856543) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc3c(c2)ncn3C)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is FNJVDGQPKYKOSE-UHWFRNQFSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-21(22-10-12-23(13-11-22)24-14-15-27-26(18-24)31-20-32(27)4)33-17-16-30(36-28(33)34,19-29(2,3)35)25-8-6-5-7-9-25/h5-15,18,20-21,35H,16-17,19H2,1-4H3/t21-,30?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 483.61 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66856543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).