(4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one

C32H27NO2S — CID 40736446

IUPAC(4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESC[C@@H]1C[C@]2(c3ccccc3)OC(Cc3ccccc3)=C(c3ccccc3)C(=O)N2c2ccccc2S1
InChIInChI=1S/C32H27NO2S/c1-23-22-32(26-17-9-4-10-18-26)33(27-19-11-12-20-29(27)36-23)31(34)30(25-15-7-3-8-16-25)28(35-32)21-24-13-5-2-6-14-24/h2-20,23H,21-22H2,1H3/t23-,32-/m1/s1
InChIKeyUSUHTPKLGZNRCC-JIYROHSKSA-N
MW489.64 g/mol
LogP7.44
Rot. Bonds4

About (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one

(4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (PubChem CID 40736446) has the molecular formula C32H27NO2S and a molecular weight of 489.64 g/mol. Its IUPAC name is (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.

Molecular Properties

Compound Name(4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
PubChem CID40736446
Molecular FormulaC32H27NO2S
Molecular Weight489.64 g/mol
Exact Mass489.18
IUPAC Name(4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESC[C@@H]1C[C@]2(c3ccccc3)OC(Cc3ccccc3)=C(c3ccccc3)C(=O)N2c2ccccc2S1
InChIInChI=1S/C32H27NO2S/c1-23-22-32(26-17-9-4-10-18-26)33(27-19-11-12-20-29(27)36-23)31(34)30(25-15-7-3-8-16-25)28(35-32)21-24-13-5-2-6-14-24/h2-20,23H,21-22H2,1H3/t23-,32-/m1/s1
InChIKeyUSUHTPKLGZNRCC-JIYROHSKSA-N
XLogP7.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The IUPAC name of (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (CID 40736446) is (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.
What is the SMILES notation for (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The canonical SMILES for (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is C[C@@H]1C[C@]2(c3ccccc3)OC(Cc3ccccc3)=C(c3ccccc3)C(=O)N2c2ccccc2S1.
What is the InChIKey of (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The InChIKey is USUHTPKLGZNRCC-JIYROHSKSA-N. The full InChI is InChI=1S/C32H27NO2S/c1-23-22-32(26-17-9-4-10-18-26)33(27-19-11-12-20-29(27)36-23)31(34)30(25-15-7-3-8-16-25)28(35-32)21-24-13-5-2-6-14-24/h2-20,23H,21-22H2,1H3/t23-,32-/m1/s1.
What are the key properties of (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
(4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one has a molecular weight of 489.64 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R)-3-benzyl-6-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is sourced from PubChem (CID 40736446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).