(6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H17BrN2O3 — CID 30465398

IUPAC(6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O3/c21-14-9-7-13(8-10-14)18(24)12-23-16-5-2-1-4-15(16)19(25)22-11-3-6-17(22)20(23)26/h1-2,4-5,7-10,17H,3,6,11-12H2/t17-/m1/s1
InChIKeyJQFCDKCXRBHXBC-QGZVFWFLSA-N
MW413.27 g/mol
LogP3.28
Rot. Bonds3

About (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 30465398) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID30465398
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name(6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O3/c21-14-9-7-13(8-10-14)18(24)12-23-16-5-2-1-4-15(16)19(25)22-11-3-6-17(22)20(23)26/h1-2,4-5,7-10,17H,3,6,11-12H2/t17-/m1/s1
InChIKeyJQFCDKCXRBHXBC-QGZVFWFLSA-N
XLogP3.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
5-(2-oxo-2-thiomorpholin-4-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 78149615
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
N-(3-bromophenyl)-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 46386875
(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 46960137
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 75238889
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
methyl 2-[[2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetyl]amino]acetate
CID 163081378
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353

Frequently Asked Questions

What is the IUPAC name of (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 30465398) is (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is JQFCDKCXRBHXBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c21-14-9-7-13(8-10-14)18(24)12-23-16-5-2-1-4-15(16)19(25)22-11-3-6-17(22)20(23)26/h1-2,4-5,7-10,17H,3,6,11-12H2/t17-/m1/s1.
What are the key properties of (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 413.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-5-[2-(4-bromophenyl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 30465398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).