(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

C25H20Cl2N2O2 — CID 9497785

IUPAC(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
SMILESC[C@H]1C[C@@]2(c3ccccc3)N(C(=O)C2(Cl)Cl)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C25H20Cl2N2O2/c1-17-16-24(19-12-6-3-7-13-19)25(26,27)23(31)29(24)21-15-9-8-14-20(21)28(17)22(30)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3/t17-,24-/m0/s1
InChIKeyRJHGPGSQHSEPPK-XDHUDOTRSA-N
MW451.35 g/mol
LogP5.54
Rot. Bonds2

About (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

(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 (PubChem CID 9497785) has the molecular formula C25H20Cl2N2O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9497785
Molecular FormulaC25H20Cl2N2O2
Molecular Weight451.35 g/mol
Exact Mass450.09
IUPAC Name(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
SMILESC[C@H]1C[C@@]2(c3ccccc3)N(C(=O)C2(Cl)Cl)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C25H20Cl2N2O2/c1-17-16-24(19-12-6-3-7-13-19)25(26,27)23(31)29(24)21-15-9-8-14-20(21)28(17)22(30)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3/t17-,24-/m0/s1
InChIKeyRJHGPGSQHSEPPK-XDHUDOTRSA-N
XLogP5.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 1228119
8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 3675470
(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
(2,4-dimethyl-2,3-dihydroquinoxalin-1-yl)-phenylmethanone
CID 10515904
8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11839320
(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
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@]2(c3ccccc3)N(C(=O)C2(Cl)Cl)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is RJHGPGSQHSEPPK-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2/c1-17-16-24(19-12-6-3-7-13-19)25(26,27)23(31)29(24)21-15-9-8-14-20(21)28(17)22(30)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3/t17-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.35 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9497785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).