(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

C43H31ClN2O3 — CID 40736363

IUPAC(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
SMILESO=C(c1ccccc1)N1c2ccccc2N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]2(c2ccccc2)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C43H31ClN2O3/c44-35-25-15-22-33(28-35)38-29-43(34-23-11-4-12-24-34)46(37-27-14-13-26-36(37)45(38)41(47)32-20-9-3-10-21-32)42(48)39(30-16-5-1-6-17-30)40(49-43)31-18-7-2-8-19-31/h1-28,38H,29H2/t38-,43-/m1/s1
InChIKeyPUYOCEKERNRKST-BVXKYASOSA-N
MW659.19 g/mol
LogP9.92
Rot. Bonds5

About (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

(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 (PubChem CID 40736363) has the molecular formula C43H31ClN2O3 and a molecular weight of 659.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40736363
Molecular FormulaC43H31ClN2O3
Molecular Weight659.19 g/mol
Exact Mass658.20
IUPAC Name(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
SMILESO=C(c1ccccc1)N1c2ccccc2N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]2(c2ccccc2)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C43H31ClN2O3/c44-35-25-15-22-33(28-35)38-29-43(34-23-11-4-12-24-34)46(37-27-14-13-26-36(37)45(38)41(47)32-20-9-3-10-21-32)42(48)39(30-16-5-1-6-17-30)40(49-43)31-18-7-2-8-19-31/h1-28,38H,29H2/t38-,43-/m1/s1
InChIKeyPUYOCEKERNRKST-BVXKYASOSA-N
XLogP9.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.19
LogP ≤ 59.92
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1)N1c2ccccc2N2C(=O)C(c3ccccc3)=C(c3ccccc3)O[C@@]2(c2ccccc2)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is PUYOCEKERNRKST-BVXKYASOSA-N. The full InChI is InChI=1S/C43H31ClN2O3/c44-35-25-15-22-33(28-35)38-29-43(34-23-11-4-12-24-34)46(37-27-14-13-26-36(37)45(38)41(47)32-20-9-3-10-21-32)42(48)39(30-16-5-1-6-17-30)40(49-43)31-18-7-2-8-19-31/h1-28,38H,29H2/t38-,43-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 659.19 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40736363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).