(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H20N2O3 — CID 16676400

IUPAC(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C20H20N2O3/c1-25-15-7-4-6-14(12-15)13-22-17-9-3-2-8-16(17)19(23)21-11-5-10-18(21)20(22)24/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m0/s1
InChIKeyATQVGTVKMWBHEA-SFHVURJKSA-N
MW336.39 g/mol
LogP2.85
Rot. Bonds3

About (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 16676400) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID16676400
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOc1cccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C20H20N2O3/c1-25-15-7-4-6-14(12-15)13-22-17-9-3-2-8-16(17)19(23)21-11-5-10-18(21)20(22)24/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m0/s1
InChIKeyATQVGTVKMWBHEA-SFHVURJKSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 29157917
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 93061748
N-[(2,4-dimethoxyphenyl)methyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031555
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 53031573
(3aS)-5-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 1473495
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
CID 93061790
(6aS)-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 93062171
ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 93062085
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 16676400) is (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1.
What is the InChIKey of (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is ATQVGTVKMWBHEA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-15-7-4-6-14(12-15)13-22-17-9-3-2-8-16(17)19(23)21-11-5-10-18(21)20(22)24/h2-4,6-9,12,18H,5,10-11,13H2,1H3/t18-/m0/s1.
What are the key properties of (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 336.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 16676400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).