6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine

C20H20BrF2N3 — CID 155072955

IUPAC6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2N2CCCc3cc(Br)c(C(F)F)cc32)N1
InChIInChI=1S/C20H20BrF2N3/c1-12-7-8-24-19-16(25-12)5-2-6-17(19)26-9-3-4-13-10-15(21)14(20(22)23)11-18(13)26/h2,5-6,10-11,20,24-25H,1,3-4,7-9H2
InChIKeyNEEIBYTTWUPHBB-UHFFFAOYSA-N
MW420.30 g/mol
LogP6.21
Rot. Bonds2

About 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine

6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 155072955) has the molecular formula C20H20BrF2N3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID155072955
Molecular FormulaC20H20BrF2N3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2N2CCCc3cc(Br)c(C(F)F)cc32)N1
InChIInChI=1S/C20H20BrF2N3/c1-12-7-8-24-19-16(25-12)5-2-6-17(19)26-9-3-4-13-10-15(21)14(20(22)23)11-18(13)26/h2,5-6,10-11,20,24-25H,1,3-4,7-9H2
InChIKeyNEEIBYTTWUPHBB-UHFFFAOYSA-N
XLogP6.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 155072955) is 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2c(cccc2N2CCCc3cc(Br)c(C(F)F)cc32)N1.
What is the InChIKey of 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is NEEIBYTTWUPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N3/c1-12-7-8-24-19-16(25-12)5-2-6-17(19)26-9-3-4-13-10-15(21)14(20(22)23)11-18(13)26/h2,5-6,10-11,20,24-25H,1,3-4,7-9H2.
What are the key properties of 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 420.30 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-bromo-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 155072955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).