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

C23H25N3O4 — CID 78149648

IUPAC2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H25N3O4/c1-30-17-10-8-16(9-11-17)12-13-24-21(27)15-26-19-6-3-2-5-18(19)22(28)25-14-4-7-20(25)23(26)29/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,24,27)
InChIKeyBMKTXKALCAFOBA-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.01
Rot. Bonds6

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

2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 78149648) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID78149648
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H25N3O4/c1-30-17-10-8-16(9-11-17)12-13-24-21(27)15-26-19-6-3-2-5-18(19)22(28)25-14-4-7-20(25)23(26)29/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,24,27)
InChIKeyBMKTXKALCAFOBA-UHFFFAOYSA-N
XLogP2.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]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-(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
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
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
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-[(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
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 93061675
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 93061673
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 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) is 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is BMKTXKALCAFOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-17-10-8-16(9-11-17)12-13-24-21(27)15-26-19-6-3-2-5-18(19)22(28)25-14-4-7-20(25)23(26)29/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H,24,27).
What are the key properties of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 78149648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).