6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine

C33H26F3N3 — CID 174762237

IUPAC6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine
SMILESFC(F)(F)c1cccc(C2(c3cccc4c3N=CC=CN4)CCCc3c2ccc2c3CCc3ccccc3-2)n1
InChIInChI=1S/C33H26F3N3/c34-33(35,36)30-13-4-12-29(39-30)32(27-10-3-11-28-31(27)38-20-6-19-37-28)18-5-9-25-24-15-14-21-7-1-2-8-22(21)23(24)16-17-26(25)32/h1-4,6-8,10-13,16-17,19-20,37H,5,9,14-15,18H2
InChIKeyBWPLNLQAAWLGEJ-UHFFFAOYSA-N
MW521.59 g/mol
LogP8.18
Rot. Bonds2

About 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine

6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine (PubChem CID 174762237) has the molecular formula C33H26F3N3 and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine
PubChem CID174762237
Molecular FormulaC33H26F3N3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC Name6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine
SMILESFC(F)(F)c1cccc(C2(c3cccc4c3N=CC=CN4)CCCc3c2ccc2c3CCc3ccccc3-2)n1
InChIInChI=1S/C33H26F3N3/c34-33(35,36)30-13-4-12-29(39-30)32(27-10-3-11-28-31(27)38-20-6-19-37-28)18-5-9-25-24-15-14-21-7-1-2-8-22(21)23(24)16-17-26(25)32/h1-4,6-8,10-13,16-17,19-20,37H,5,9,14-15,18H2
InChIKeyBWPLNLQAAWLGEJ-UHFFFAOYSA-N
XLogP8.18
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine with MolForge

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Related Compounds

(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene
CID 175301683
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
11-(trifluoromethyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene
CID 4089119
1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene
CID 174829865
3-[6-(trifluoromethyl)-2-pyridinyl]bicyclo[1.1.1]pentan-1-amine
CID 142474662
3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene
CID 174271314
6,6-dimethyl-1H-cyclopenta[d]pyrazole;1,2,3,4,5,6-hexahydrochrysene
CID 175234898
1-bromo-9,10-dihydrophenanthrene
CID 147917753
19,26-diazapentacyclo[16.8.0.04,9.010,15.020,25]hexacosa-1(26),4,6,8,10,12,14,18,20,22,24-undecaene
CID 165351241
2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
CID 174535292
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene;methane
CID 174728506

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine?
The IUPAC name of 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine (CID 174762237) is 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine.
What is the SMILES notation for 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine?
The canonical SMILES for 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine is FC(F)(F)c1cccc(C2(c3cccc4c3N=CC=CN4)CCCc3c2ccc2c3CCc3ccccc3-2)n1.
What is the InChIKey of 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine?
The InChIKey is BWPLNLQAAWLGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3/c34-33(35,36)30-13-4-12-29(39-30)32(27-10-3-11-28-31(27)38-20-6-19-37-28)18-5-9-25-24-15-14-21-7-1-2-8-22(21)23(24)16-17-26(25)32/h1-4,6-8,10-13,16-17,19-20,37H,5,9,14-15,18H2.
What are the key properties of 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine?
6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine has a molecular weight of 521.59 g/mol, XLogP of 8.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine is sourced from PubChem (CID 174762237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).