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

C38H30N2O3 — CID 99640086

IUPAC(4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
SMILESC[C@@H]1C[C@]2(c3ccccc3)OC(c3ccccc3)=C(c3ccccc3)C(=O)N2c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C38H30N2O3/c1-27-26-38(31-22-12-5-13-23-31)40(33-25-15-14-24-32(33)39(27)36(41)30-20-10-4-11-21-30)37(42)34(28-16-6-2-7-17-28)35(43-38)29-18-8-3-9-19-29/h2-25,27H,26H2,1H3/t27-,38-/m1/s1
InChIKeyLAHFUFPEVTXLAH-LTMKAIOCSA-N
MW562.67 g/mol
LogP7.91
Rot. Bonds4

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

(4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (PubChem CID 99640086) has the molecular formula C38H30N2O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is (4aR,6R)-7-benzoyl-6-methyl-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-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
PubChem CID99640086
Molecular FormulaC38H30N2O3
Molecular Weight562.67 g/mol
Exact Mass562.23
IUPAC Name(4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
SMILESC[C@@H]1C[C@]2(c3ccccc3)OC(c3ccccc3)=C(c3ccccc3)C(=O)N2c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C38H30N2O3/c1-27-26-38(31-22-12-5-13-23-31)40(33-25-15-14-24-32(33)39(27)36(41)30-20-10-4-11-21-30)37(42)34(28-16-6-2-7-17-28)35(43-38)29-18-8-3-9-19-29/h2-25,27H,26H2,1H3/t27-,38-/m1/s1
InChIKeyLAHFUFPEVTXLAH-LTMKAIOCSA-N
XLogP7.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.91
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-methyl-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-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (CID 99640086) is (4aR,6R)-7-benzoyl-6-methyl-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-methyl-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-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is C[C@@H]1C[C@]2(c3ccccc3)OC(c3ccccc3)=C(c3ccccc3)C(=O)N2c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The InChIKey is LAHFUFPEVTXLAH-LTMKAIOCSA-N. The full InChI is InChI=1S/C38H30N2O3/c1-27-26-38(31-22-12-5-13-23-31)40(33-25-15-14-24-32(33)39(27)36(41)30-20-10-4-11-21-30)37(42)34(28-16-6-2-7-17-28)35(43-38)29-18-8-3-9-19-29/h2-25,27H,26H2,1H3/t27-,38-/m1/s1.
What are the key properties of (4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
(4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one has a molecular weight of 562.67 g/mol, XLogP of 7.91, 4 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-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is sourced from PubChem (CID 99640086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).