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

C31H24ClNO2S — CID 40736345

IUPAC(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESCC1=C(c2ccccc2)C(=O)N2c3ccccc3S[C@@H](c3cccc(Cl)c3)C[C@]2(c2ccccc2)O1
InChIInChI=1S/C31H24ClNO2S/c1-21-29(22-11-4-2-5-12-22)30(34)33-26-17-8-9-18-27(26)36-28(23-13-10-16-25(32)19-23)20-31(33,35-21)24-14-6-3-7-15-24/h2-19,28H,20H2,1H3/t28-,31-/m1/s1
InChIKeyDRETWWPBMDMJFM-GRKNLSHJSA-N
MW510.06 g/mol
LogP8.22
Rot. Bonds3

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

(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (PubChem CID 40736345) has the molecular formula C31H24ClNO2S and a molecular weight of 510.06 g/mol. Its IUPAC name is (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one.

Molecular Properties

Compound Name(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
PubChem CID40736345
Molecular FormulaC31H24ClNO2S
Molecular Weight510.06 g/mol
Exact Mass509.12
IUPAC Name(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
SMILESCC1=C(c2ccccc2)C(=O)N2c3ccccc3S[C@@H](c3cccc(Cl)c3)C[C@]2(c2ccccc2)O1
InChIInChI=1S/C31H24ClNO2S/c1-21-29(22-11-4-2-5-12-22)30(34)33-26-17-8-9-18-27(26)36-28(23-13-10-16-25(32)19-23)20-31(33,35-21)24-14-6-3-7-15-24/h2-19,28H,20H2,1H3/t28-,31-/m1/s1
InChIKeyDRETWWPBMDMJFM-GRKNLSHJSA-N
XLogP8.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The IUPAC name of (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one (CID 40736345) is (4aR,6R)-6-(3-chlorophenyl)-3-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)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The canonical SMILES for (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is CC1=C(c2ccccc2)C(=O)N2c3ccccc3S[C@@H](c3cccc(Cl)c3)C[C@]2(c2ccccc2)O1.
What is the InChIKey of (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
The InChIKey is DRETWWPBMDMJFM-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H24ClNO2S/c1-21-29(22-11-4-2-5-12-22)30(34)33-26-17-8-9-18-27(26)36-28(23-13-10-16-25(32)19-23)20-31(33,35-21)24-14-6-3-7-15-24/h2-19,28H,20H2,1H3/t28-,31-/m1/s1.
What are the key properties of (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one?
(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one has a molecular weight of 510.06 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one is sourced from PubChem (CID 40736345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).