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

C23H25N3O4 — CID 95113870

IUPAC2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3cccc(C)c32)cc1
InChIInChI=1S/C23H25N3O4/c1-15-5-3-6-18-21(15)26(23(29)19-7-4-12-25(19)22(18)28)14-20(27)24-13-16-8-10-17(30-2)11-9-16/h3,5-6,8-11,19H,4,7,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyQGHXCJICFPBHSX-LJQANCHMSA-N
MW407.47 g/mol
LogP2.27
Rot. Bonds5

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

2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 95113870) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID95113870
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3cccc(C)c32)cc1
InChIInChI=1S/C23H25N3O4/c1-15-5-3-6-18-21(15)26(23(29)19-7-4-12-25(19)22(18)28)14-20(27)24-13-16-8-10-17(30-2)11-9-16/h3,5-6,8-11,19H,4,7,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyQGHXCJICFPBHSX-LJQANCHMSA-N
XLogP2.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(6aS)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95113879
2-[(6aS)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 95113876
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 78149648
N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 78149649
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
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
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
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 78149585
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 95113870) is 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3cccc(C)c32)cc1.
What is the InChIKey of 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is QGHXCJICFPBHSX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-5-3-6-18-21(15)26(23(29)19-7-4-12-25(19)22(18)28)14-20(27)24-13-16-8-10-17(30-2)11-9-16/h3,5-6,8-11,19H,4,7,12-14H2,1-2H3,(H,24,27)/t19-/m1/s1.
What are the key properties of 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 95113870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).