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

C23H24FN3O3 — CID 95113948

IUPAC2-[(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
SMILESCC(C)c1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C23H24FN3O3/c1-14(2)15-5-8-17(9-6-15)25-21(28)13-27-20-12-16(24)7-10-18(20)22(29)26-11-3-4-19(26)23(27)30/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyGCMIGANSFACOPC-IBGZPJMESA-N
MW409.46 g/mol
LogP3.54
Rot. Bonds4

About 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

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 (PubChem CID 95113948) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95113948
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[(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
SMILESCC(C)c1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C23H24FN3O3/c1-14(2)15-5-8-17(9-6-15)25-21(28)13-27-20-12-16(24)7-10-18(20)22(29)26-11-3-4-19(26)23(27)30/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyGCMIGANSFACOPC-IBGZPJMESA-N
XLogP3.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-(4-methoxyphenyl)acetamide
CID 7442476
2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93060175
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95074569
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
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 50794266
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-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
CID 24534092
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is GCMIGANSFACOPC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-14(2)15-5-8-17(9-6-15)25-21(28)13-27-20-12-16(24)7-10-18(20)22(29)26-11-3-4-19(26)23(27)30/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95113948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).