2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine

C35H35F5N2 — CID 123628168

IUPAC2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine
SMILESC=C(CN1C(c2ccc(F)cc2)=NC(c2ccc(F)cc2)=CCC1C)C(C)C1CCc2ccc(C(F)(F)F)cc2CC1
InChIInChI=1S/C35H35F5N2/c1-22(24(3)25-5-7-26-9-14-30(35(38,39)40)20-29(26)8-6-25)21-42-23(2)4-19-33(27-10-15-31(36)16-11-27)41-34(42)28-12-17-32(37)18-13-28/h9-20,23-25H,1,4-8,21H2,2-3H3
InChIKeyQJMMTOKQQOYGJC-UHFFFAOYSA-N
MW578.67 g/mol
LogP9.25
Rot. Bonds6

About 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine

2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine (PubChem CID 123628168) has the molecular formula C35H35F5N2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine.

Molecular Properties

Compound Name2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine
PubChem CID123628168
Molecular FormulaC35H35F5N2
Molecular Weight578.67 g/mol
Exact Mass578.27
IUPAC Name2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine
SMILESC=C(CN1C(c2ccc(F)cc2)=NC(c2ccc(F)cc2)=CCC1C)C(C)C1CCc2ccc(C(F)(F)F)cc2CC1
InChIInChI=1S/C35H35F5N2/c1-22(24(3)25-5-7-26-9-14-30(35(38,39)40)20-29(26)8-6-25)21-42-23(2)4-19-33(27-10-15-31(36)16-11-27)41-34(42)28-12-17-32(37)18-13-28/h9-20,23-25H,1,4-8,21H2,2-3H3
InChIKeyQJMMTOKQQOYGJC-UHFFFAOYSA-N
XLogP9.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine?
The IUPAC name of 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine (CID 123628168) is 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine.
What is the SMILES notation for 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine?
The canonical SMILES for 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine is C=C(CN1C(c2ccc(F)cc2)=NC(c2ccc(F)cc2)=CCC1C)C(C)C1CCc2ccc(C(F)(F)F)cc2CC1.
What is the InChIKey of 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine?
The InChIKey is QJMMTOKQQOYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F5N2/c1-22(24(3)25-5-7-26-9-14-30(35(38,39)40)20-29(26)8-6-25)21-42-23(2)4-19-33(27-10-15-31(36)16-11-27)41-34(42)28-12-17-32(37)18-13-28/h9-20,23-25H,1,4-8,21H2,2-3H3.
What are the key properties of 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine?
2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine has a molecular weight of 578.67 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-fluorophenyl)-4-methyl-3-[2-methylidene-3-[3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]butyl]-4,5-dihydro-1,3-diazepine is sourced from PubChem (CID 123628168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).