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

C36H26ClNO2S — CID 45034659

IUPAC4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)OC2(c3ccc(Cl)cc3)CC(c3ccccc3)Sc3ccccc3N12
InChIInChI=1S/C36H26ClNO2S/c37-29-22-20-28(21-23-29)36-24-32(25-12-4-1-5-13-25)41-31-19-11-10-18-30(31)38(36)35(39)33(26-14-6-2-7-15-26)34(40-36)27-16-8-3-9-17-27/h1-23,32H,24H2
InChIKeySFEVMPQLMYXJAT-UHFFFAOYSA-N
MW572.13 g/mol
LogP9.36
Rot. Bonds4

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

4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (PubChem CID 45034659) has the molecular formula C36H26ClNO2S and a molecular weight of 572.13 g/mol. Its IUPAC name is 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.

Molecular Properties

Compound Name4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
PubChem CID45034659
Molecular FormulaC36H26ClNO2S
Molecular Weight572.13 g/mol
Exact Mass571.14
IUPAC Name4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)OC2(c3ccc(Cl)cc3)CC(c3ccccc3)Sc3ccccc3N12
InChIInChI=1S/C36H26ClNO2S/c37-29-22-20-28(21-23-29)36-24-32(25-12-4-1-5-13-25)41-31-19-11-10-18-30(31)38(36)35(39)33(26-14-6-2-7-15-26)34(40-36)27-16-8-3-9-17-27/h1-23,32H,24H2
InChIKeySFEVMPQLMYXJAT-UHFFFAOYSA-N
XLogP9.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The IUPAC name of 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (CID 45034659) is 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.
What is the SMILES notation for 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The canonical SMILES for 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is O=C1C(c2ccccc2)=C(c2ccccc2)OC2(c3ccc(Cl)cc3)CC(c3ccccc3)Sc3ccccc3N12.
What is the InChIKey of 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The InChIKey is SFEVMPQLMYXJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClNO2S/c37-29-22-20-28(21-23-29)36-24-32(25-12-4-1-5-13-25)41-31-19-11-10-18-30(31)38(36)35(39)33(26-14-6-2-7-15-26)34(40-36)27-16-8-3-9-17-27/h1-23,32H,24H2.
What are the key properties of 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one has a molecular weight of 572.13 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is sourced from PubChem (CID 45034659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).