2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide

C20H17F2N3O2 — CID 98265872

IUPAC2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC2=Nc2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O2/c21-12-8-9-16(14(22)10-12)24-19(26)11-25-18-7-2-1-5-17(18)23-15-6-3-4-13(15)20(25)27/h1-2,5,7-10,13H,3-4,6,11H2,(H,24,26)/t13-/m1/s1
InChIKeyWFUWTBPUGFMHKX-CYBMUJFWSA-N
MW369.37 g/mol
LogP3.82
Rot. Bonds3

About 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide

2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 98265872) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID98265872
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC2=Nc2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O2/c21-12-8-9-16(14(22)10-12)24-19(26)11-25-18-7-2-1-5-17(18)23-15-6-3-4-13(15)20(25)27/h1-2,5,7-10,13H,3-4,6,11H2,(H,24,26)/t13-/m1/s1
InChIKeyWFUWTBPUGFMHKX-CYBMUJFWSA-N
XLogP3.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluorophenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53005407
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98265924
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 98265819
N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033322
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 98265921
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(4-chlorophenyl)acetamide
CID 98265859
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 98265666
N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033296
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide
CID 98265863
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98265829
N-(2-ethyl-6-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033431
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
CID 53033376

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide (CID 98265872) is 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide is O=C(CN1C(=O)[C@@H]2CCCC2=Nc2ccccc21)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is WFUWTBPUGFMHKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c21-12-8-9-16(14(22)10-12)24-19(26)11-25-18-7-2-1-5-17(18)23-15-6-3-4-13(15)20(25)27/h1-2,5,7-10,13H,3-4,6,11H2,(H,24,26)/t13-/m1/s1.
What are the key properties of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide?
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 369.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 98265872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).