2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide

C23H25N3O3 — CID 95113769

IUPAC2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2CC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-15-10-11-19-18(13-15)22(28)25-12-6-9-20(25)23(29)26(19)14-21(27)24-16(2)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-2H3,(H,24,27)/t16-,20-/m1/s1
InChIKeyOLNKWVZYWSMWSE-OXQOHEQNSA-N
MW391.47 g/mol
LogP2.82
Rot. Bonds4

About 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 95113769) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID95113769
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2CC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C23H25N3O3/c1-15-10-11-19-18(13-15)22(28)25-12-6-9-20(25)23(29)26(19)14-21(27)24-16(2)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-2H3,(H,24,27)/t16-,20-/m1/s1
InChIKeyOLNKWVZYWSMWSE-OXQOHEQNSA-N
XLogP2.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 93061794
2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200545
2-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061944
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061644
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
N-[1-(3,4-dimethylphenyl)ethyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031641
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 93062018
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 93062017
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7442520
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7442474

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 95113769) is 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide is Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2CC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is OLNKWVZYWSMWSE-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-10-11-19-18(13-15)22(28)25-12-6-9-20(25)23(29)26(19)14-21(27)24-16(2)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-2H3,(H,24,27)/t16-,20-/m1/s1.
What are the key properties of 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 95113769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).