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

C43H31ClN2O3 — CID 40736355

IUPAC(4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-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(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C43H31ClN2O3/c44-35-27-25-34(26-28-35)43-29-38(30-15-5-1-6-16-30)45(41(47)33-21-11-4-12-22-33)36-23-13-14-24-37(36)46(43)42(48)39(31-17-7-2-8-18-31)40(49-43)32-19-9-3-10-20-32/h1-28,38H,29H2/t38-,43-/m1/s1
InChIKeyHDUZUOXWFGGZFZ-BVXKYASOSA-N
MW659.19 g/mol
LogP9.92
Rot. Bonds5

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

(4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (PubChem CID 40736355) has the molecular formula C43H31ClN2O3 and a molecular weight of 659.19 g/mol. Its IUPAC name is (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one.

Molecular Properties

Compound Name(4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
PubChem CID40736355
Molecular FormulaC43H31ClN2O3
Molecular Weight659.19 g/mol
Exact Mass658.20
IUPAC Name(4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-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(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C43H31ClN2O3/c44-35-27-25-34(26-28-35)43-29-38(30-15-5-1-6-16-30)45(41(47)33-21-11-4-12-22-33)36-23-13-14-24-37(36)46(43)42(48)39(31-17-7-2-8-18-31)40(49-43)32-19-9-3-10-20-32/h1-28,38H,29H2/t38-,43-/m1/s1
InChIKeyHDUZUOXWFGGZFZ-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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Related Compounds

(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
(4aS,6S)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99637917
(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
(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99640402
(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
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
7-benzoyl-6-(3-bromophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 11839316
(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 6566413
(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736387
(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
8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 5086369
(5S,7S)-8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 9497785

Frequently Asked Questions

What is the IUPAC name of (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The IUPAC name of (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one (CID 40736355) is (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-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-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The canonical SMILES for (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-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(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
The InChIKey is HDUZUOXWFGGZFZ-BVXKYASOSA-N. The full InChI is InChI=1S/C43H31ClN2O3/c44-35-27-25-34(26-28-35)43-29-38(30-15-5-1-6-16-30)45(41(47)33-21-11-4-12-22-33)36-23-13-14-24-37(36)46(43)42(48)39(31-17-7-2-8-18-31)40(49-43)32-19-9-3-10-20-32/h1-28,38H,29H2/t38-,43-/m1/s1.
What are the key properties of (4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one?
(4aR,6R)-7-benzoyl-4a-(4-chlorophenyl)-2,3,6-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-4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one is sourced from PubChem (CID 40736355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).