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

C20H16F3N3O3 — CID 53200619

IUPACN-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C(=O)c2ccc(F)cc21)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H16F3N3O3/c21-11-3-5-13-17(8-11)26(20(29)16-2-1-7-25(16)19(13)28)10-18(27)24-12-4-6-14(22)15(23)9-12/h3-6,8-9,16H,1-2,7,10H2,(H,24,27)
InChIKeyLMPTZEUXYPQQIC-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.69
Rot. Bonds3

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

N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 53200619) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
PubChem CID53200619
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC NameN-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C(=O)c2ccc(F)cc21)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H16F3N3O3/c21-11-3-5-13-17(8-11)26(20(29)16-2-1-7-25(16)19(13)28)10-18(27)24-12-4-6-14(22)15(23)9-12/h3-6,8-9,16H,1-2,7,10H2,(H,24,27)
InChIKeyLMPTZEUXYPQQIC-UHFFFAOYSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 53200618
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
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
3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200637
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-(4-methoxyphenyl)acetamide
CID 7442476
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 50794266
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-[(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
2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53200573
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of 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) is N-(3,4-difluorophenyl)-2-(3-fluoro-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-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is O=C(CN1C(=O)C2CCCN2C(=O)c2ccc(F)cc21)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is LMPTZEUXYPQQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-11-3-5-13-17(8-11)26(20(29)16-2-1-7-25(16)19(13)28)10-18(27)24-12-4-6-14(22)15(23)9-12/h3-6,8-9,16H,1-2,7,10H2,(H,24,27).
What are the key properties of N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 403.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(3-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 53200619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).