(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C23H23BrN2O4 — CID 154625411

IUPAC(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
InChIInChI=1S/C23H23BrN2O4/c1-14-4-6-15(7-5-14)16-10-19-22(27)25-18-12-21(30-9-3-8-24)20(29-2)11-17(18)23(28)26(19)13-16/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyHFCRMISVCJHBAA-IBGZPJMESA-N
MW471.35 g/mol
LogP4.38
Rot. Bonds6

About (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 154625411) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID154625411
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
InChIInChI=1S/C23H23BrN2O4/c1-14-4-6-15(7-5-14)16-10-19-22(27)25-18-12-21(30-9-3-8-24)20(29-2)11-17(18)23(28)26(19)13-16/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyHFCRMISVCJHBAA-IBGZPJMESA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromopropoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512491
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512579
(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 163933839
(6aS)-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 139312692
3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155160741
3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 89082279
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 53492604
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 121323618
(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
CID 122414748

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 154625411) is (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.
What is the InChIKey of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is HFCRMISVCJHBAA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-14-4-6-15(7-5-14)16-10-19-22(27)25-18-12-21(30-9-3-8-24)20(29-2)11-17(18)23(28)26(19)13-16/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 471.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 154625411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).