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

C37H29NO3S — CID 98924650

IUPAC(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESCOc1ccc([C@]23C[C@H](c4ccccc4)Sc4ccccc4N2C(=O)C(c2ccccc2)=C(c2ccccc2)O3)cc1
InChIInChI=1S/C37H29NO3S/c1-40-30-23-21-29(22-24-30)37-25-33(26-13-5-2-6-14-26)42-32-20-12-11-19-31(32)38(37)36(39)34(27-15-7-3-8-16-27)35(41-37)28-17-9-4-10-18-28/h2-24,33H,25H2,1H3/t33-,37-/m1/s1
InChIKeyDUPFSXZQWHLYDA-PZSMLTKBSA-N
MW567.71 g/mol
LogP8.72
Rot. Bonds5

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

(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (PubChem CID 98924650) has the molecular formula C37H29NO3S and a molecular weight of 567.71 g/mol. Its IUPAC name is (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.

Molecular Properties

Compound Name(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
PubChem CID98924650
Molecular FormulaC37H29NO3S
Molecular Weight567.71 g/mol
Exact Mass567.19
IUPAC Name(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESCOc1ccc([C@]23C[C@H](c4ccccc4)Sc4ccccc4N2C(=O)C(c2ccccc2)=C(c2ccccc2)O3)cc1
InChIInChI=1S/C37H29NO3S/c1-40-30-23-21-29(22-24-30)37-25-33(26-13-5-2-6-14-26)42-32-20-12-11-19-31(32)38(37)36(39)34(27-15-7-3-8-16-27)35(41-37)28-17-9-4-10-18-28/h2-24,33H,25H2,1H3/t33-,37-/m1/s1
InChIKeyDUPFSXZQWHLYDA-PZSMLTKBSA-N
XLogP8.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one with MolForge

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Related Compounds

4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11058915
(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 99641087
(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
(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99637918
(4aS,6S)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99637917
(4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 40736355
ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate
CID 50900484
(4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99640086
(4aR,6R)-7-benzoyl-6-(3-chlorophenyl)-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 40736363
(4R,5R,7R)-5-(4-chlorophenyl)-4,7-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 27548295
(2S)-3-(4-methoxyphenyl)-6-methyl-2,5-diphenyl-2H-1,3-oxazin-4-one
CID 7311784

Frequently Asked Questions

What is the IUPAC name of (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The IUPAC name of (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (CID 98924650) is (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.
What is the SMILES notation for (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The canonical SMILES for (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is COc1ccc([C@]23C[C@H](c4ccccc4)Sc4ccccc4N2C(=O)C(c2ccccc2)=C(c2ccccc2)O3)cc1.
What is the InChIKey of (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The InChIKey is DUPFSXZQWHLYDA-PZSMLTKBSA-N. The full InChI is InChI=1S/C37H29NO3S/c1-40-30-23-21-29(22-24-30)37-25-33(26-13-5-2-6-14-26)42-32-20-12-11-19-31(32)38(37)36(39)34(27-15-7-3-8-16-27)35(41-37)28-17-9-4-10-18-28/h2-24,33H,25H2,1H3/t33-,37-/m1/s1.
What are the key properties of (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one has a molecular weight of 567.71 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is sourced from PubChem (CID 98924650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).