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

C20H17ClFN3O3 — CID 46960144

IUPAC2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN3O3/c21-14-10-12(7-8-15(14)22)23-18(26)11-25-16-5-2-1-4-13(16)19(27)24-9-3-6-17(24)20(25)28/h1-2,4-5,7-8,10,17H,3,6,9,11H2,(H,23,26)/t17-/m1/s1
InChIKeyFVNMBLFWDUXMFJ-QGZVFWFLSA-N
MW401.83 g/mol
LogP3.07
Rot. Bonds3

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

2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 46960144) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID46960144
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN3O3/c21-14-10-12(7-8-15(14)22)23-18(26)11-25-16-5-2-1-4-13(16)19(27)24-9-3-6-17(24)20(25)28/h1-2,4-5,7-8,10,17H,3,6,9,11H2,(H,23,26)/t17-/m1/s1
InChIKeyFVNMBLFWDUXMFJ-QGZVFWFLSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16676117
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 71692293
N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 53200619
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-(1-methylpyrazol-4-yl)acetamide
CID 71692034
N-(3-bromophenyl)-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 46386875
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-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzhydrylacetamide
CID 44777693
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
N-(3-chlorophenyl)-2-[4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]triazol-1-yl]acetamide
CID 162395213
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
2-[(6aS)-3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95113948

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 46960144) is 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is FVNMBLFWDUXMFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c21-14-10-12(7-8-15(14)22)23-18(26)11-25-16-5-2-1-4-13(16)19(27)24-9-3-6-17(24)20(25)28/h1-2,4-5,7-8,10,17H,3,6,9,11H2,(H,23,26)/t17-/m1/s1.
What are the key properties of 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 401.83 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 46960144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).