N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide

C23H25N3O5 — CID 78149649

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)13-24-21(27)14-26-17-7-4-3-6-16(17)22(28)25-11-5-8-18(25)23(26)29/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,24,27)
InChIKeyUHBSCFGZOOZWJD-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.97
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 78149649) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
PubChem CID78149649
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)13-24-21(27)14-26-17-7-4-3-6-16(17)22(28)25-11-5-8-18(25)23(26)29/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,24,27)
InChIKeyUHBSCFGZOOZWJD-UHFFFAOYSA-N
XLogP1.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
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-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7442476
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 44777449
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
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-(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-benzhydrylacetamide
CID 44777693
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of 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) is N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is COc1ccc(CNC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is UHBSCFGZOOZWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)13-24-21(27)14-26-17-7-4-3-6-16(17)22(28)25-11-5-8-18(25)23(26)29/h3-4,6-7,9-10,12,18H,5,8,11,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 78149649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).