(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine

C28H20F3N — CID 134954551

IUPAC(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
SMILESCc1ccc2c(c1)-c1ccc(C(F)(F)F)cc1[C@H](c1ccccc1)C(c1ccccc1)=N2
InChIInChI=1S/C28H20F3N/c1-18-12-15-25-23(16-18)22-14-13-21(28(29,30)31)17-24(22)26(19-8-4-2-5-9-19)27(32-25)20-10-6-3-7-11-20/h2-17,26H,1H3/t26-/m0/s1
InChIKeyVRUSRBUXQJRDPA-SANMLTNESA-N
MW427.47 g/mol
LogP7.95
Rot. Bonds2

About (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine

(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine (PubChem CID 134954551) has the molecular formula C28H20F3N and a molecular weight of 427.47 g/mol. Its IUPAC name is (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine.

Molecular Properties

Compound Name(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
PubChem CID134954551
Molecular FormulaC28H20F3N
Molecular Weight427.47 g/mol
Exact Mass427.15
IUPAC Name(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
SMILESCc1ccc2c(c1)-c1ccc(C(F)(F)F)cc1[C@H](c1ccccc1)C(c1ccccc1)=N2
InChIInChI=1S/C28H20F3N/c1-18-12-15-25-23(16-18)22-14-13-21(28(29,30)31)17-24(22)26(19-8-4-2-5-9-19)27(32-25)20-10-6-3-7-11-20/h2-17,26H,1H3/t26-/m0/s1
InChIKeyVRUSRBUXQJRDPA-SANMLTNESA-N
XLogP7.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine?
The IUPAC name of (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine (CID 134954551) is (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine.
What is the SMILES notation for (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine?
The canonical SMILES for (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine is Cc1ccc2c(c1)-c1ccc(C(F)(F)F)cc1[C@H](c1ccccc1)C(c1ccccc1)=N2.
What is the InChIKey of (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine?
The InChIKey is VRUSRBUXQJRDPA-SANMLTNESA-N. The full InChI is InChI=1S/C28H20F3N/c1-18-12-15-25-23(16-18)22-14-13-21(28(29,30)31)17-24(22)26(19-8-4-2-5-9-19)27(32-25)20-10-6-3-7-11-20/h2-17,26H,1H3/t26-/m0/s1.
What are the key properties of (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine?
(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine has a molecular weight of 427.47 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine is sourced from PubChem (CID 134954551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).