(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one

C22H15BrN2O — CID 51567684

IUPAC(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
SMILESO=C1c2ccccc2[C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3N12
InChIInChI=1S/C22H15BrN2O/c23-15-11-9-14(10-12-15)19-13-21-16-5-1-2-6-17(16)22(26)25(21)20-8-4-3-7-18(20)24-19/h1-12,21H,13H2/t21-/m1/s1
InChIKeySLEFSIJOMDPOBV-OAQYLSRUSA-N
MW403.28 g/mol
LogP5.68
Rot. Bonds1

About (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one

(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one (PubChem CID 51567684) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one.

Molecular Properties

Compound Name(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
PubChem CID51567684
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC Name(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
SMILESO=C1c2ccccc2[C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3N12
InChIInChI=1S/C22H15BrN2O/c23-15-11-9-14(10-12-15)19-13-21-16-5-1-2-6-17(16)22(26)25(21)20-8-4-3-7-18(20)24-19/h1-12,21H,13H2/t21-/m1/s1
InChIKeySLEFSIJOMDPOBV-OAQYLSRUSA-N
XLogP5.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3S)-5-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 41038477
2-[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]isoindole-1,3-dione
CID 140931544
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
(5S,10bR)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 175663530
5-(4-bromophenyl)-7-(2-chlorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75637505
[(2R)-2,4-diphenyl-2,3-dihydro-1,5-benzodiazepin-1-yl]-phenylmethanone
CID 7103038
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 41165242
2-(4-bromophenyl)indol-3-one
CID 2312809
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25361063
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
10-methyl-10H-isoindolo[1,2-b]quinazolin-12-one
CID 86098529

Frequently Asked Questions

What is the IUPAC name of (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
The IUPAC name of (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one (CID 51567684) is (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one.
What is the SMILES notation for (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
The canonical SMILES for (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one is O=C1c2ccccc2[C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3N12.
What is the InChIKey of (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
The InChIKey is SLEFSIJOMDPOBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-15-11-9-14(10-12-15)19-13-21-16-5-1-2-6-17(16)22(26)25(21)20-8-4-3-7-18(20)24-19/h1-12,21H,13H2/t21-/m1/s1.
What are the key properties of (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one?
(7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one has a molecular weight of 403.28 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6-(4-bromophenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one is sourced from PubChem (CID 51567684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).