(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone

C19H19BrFN3O — CID 129102775

IUPAC(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1Cc2cc(F)cnc2Nc2ccc(Br)cc21
InChIInChI=1S/C19H19BrFN3O/c20-14-6-7-16-17(9-14)24(19(25)12-4-2-1-3-5-12)11-13-8-15(21)10-22-18(13)23-16/h6-10,12H,1-5,11H2,(H,22,23)
InChIKeyCGZSZEIYESARMV-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.15
Rot. Bonds1

About (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone

(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone (PubChem CID 129102775) has the molecular formula C19H19BrFN3O and a molecular weight of 404.28 g/mol. Its IUPAC name is (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone.

Molecular Properties

Compound Name(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
PubChem CID129102775
Molecular FormulaC19H19BrFN3O
Molecular Weight404.28 g/mol
Exact Mass403.07
IUPAC Name(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1Cc2cc(F)cnc2Nc2ccc(Br)cc21
InChIInChI=1S/C19H19BrFN3O/c20-14-6-7-16-17(9-14)24(19(25)12-4-2-1-3-5-12)11-13-8-15(21)10-22-18(13)23-16/h6-10,12H,1-5,11H2,(H,22,23)
InChIKeyCGZSZEIYESARMV-UHFFFAOYSA-N
XLogP5.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone?
The IUPAC name of (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone (CID 129102775) is (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone.
What is the SMILES notation for (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone?
The canonical SMILES for (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone is O=C(C1CCCCC1)N1Cc2cc(F)cnc2Nc2ccc(Br)cc21.
What is the InChIKey of (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone?
The InChIKey is CGZSZEIYESARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O/c20-14-6-7-16-17(9-14)24(19(25)12-4-2-1-3-5-12)11-13-8-15(21)10-22-18(13)23-16/h6-10,12H,1-5,11H2,(H,22,23).
What are the key properties of (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone?
(8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone has a molecular weight of 404.28 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-cyclohexylmethanone is sourced from PubChem (CID 129102775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).