(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one

C43H32N2O3 — CID 99637918

IUPAC(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-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]1c1ccccc1
InChIInChI=1S/C43H32N2O3/c46-41(34-24-12-4-13-25-34)44-36-28-16-17-29-37(36)45-42(47)39(32-20-8-2-9-21-32)40(33-22-10-3-11-23-33)48-43(45,35-26-14-5-15-27-35)30-38(44)31-18-6-1-7-19-31/h1-29,38H,30H2/t38-,43+/m1/s1
InChIKeyFYGKQNPFFINKAB-HIJQYJRJSA-N
MW624.74 g/mol
LogP9.26
Rot. Bonds5

About (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one

(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (PubChem CID 99637918) has the molecular formula C43H32N2O3 and a molecular weight of 624.74 g/mol. Its IUPAC name is (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one.

Molecular Properties

Compound Name(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
PubChem CID99637918
Molecular FormulaC43H32N2O3
Molecular Weight624.74 g/mol
Exact Mass624.24
IUPAC Name(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-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]1c1ccccc1
InChIInChI=1S/C43H32N2O3/c46-41(34-24-12-4-13-25-34)44-36-28-16-17-29-37(36)45-42(47)39(32-20-8-2-9-21-32)40(33-22-10-3-11-23-33)48-43(45,35-26-14-5-15-27-35)30-38(44)31-18-6-1-7-19-31/h1-29,38H,30H2/t38-,43+/m1/s1
InChIKeyFYGKQNPFFINKAB-HIJQYJRJSA-N
XLogP9.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 59.26
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 (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The IUPAC name of (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) is (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one.
What is the SMILES notation for (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The canonical SMILES for (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-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]1c1ccccc1.
What is the InChIKey of (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The InChIKey is FYGKQNPFFINKAB-HIJQYJRJSA-N. The full InChI is InChI=1S/C43H32N2O3/c46-41(34-24-12-4-13-25-34)44-36-28-16-17-29-37(36)45-42(47)39(32-20-8-2-9-21-32)40(33-22-10-3-11-23-33)48-43(45,35-26-14-5-15-27-35)30-38(44)31-18-6-1-7-19-31/h1-29,38H,30H2/t38-,43+/m1/s1.
What are the key properties of (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one has a molecular weight of 624.74 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is sourced from PubChem (CID 99637918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).