2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C23H22F3N3O2 — CID 53060767

IUPAC2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C1CCCC1=N2
InChIInChI=1S/C23H22F3N3O2/c1-13-9-19-20(10-14(13)2)29(22(31)17-7-4-8-18(17)28-19)12-21(30)27-16-6-3-5-15(11-16)23(24,25)26/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,27,30)
InChIKeyRVBHWXQDPAVQSH-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.18
Rot. Bonds3

About 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 53060767) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID53060767
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C1CCCC1=N2
InChIInChI=1S/C23H22F3N3O2/c1-13-9-19-20(10-14(13)2)29(22(31)17-7-4-8-18(17)28-19)12-21(30)27-16-6-3-5-15(11-16)23(24,25)26/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,27,30)
InChIKeyRVBHWXQDPAVQSH-UHFFFAOYSA-N
XLogP5.18
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
CID 53033376
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
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-(2,6-dimethylphenyl)acetamide
CID 98265916
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98265829
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 98265786
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-(2,5-dimethylphenyl)acetamide
CID 98265921
ethyl 4-[[2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetyl]amino]benzoate
CID 53033318
ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate
CID 98265842
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-(4-chlorophenyl)acetamide
CID 98265859

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 53060767) is 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc2c(cc1C)N(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)C1CCCC1=N2.
What is the InChIKey of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RVBHWXQDPAVQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-13-9-19-20(10-14(13)2)29(22(31)17-7-4-8-18(17)28-19)12-21(30)27-16-6-3-5-15(11-16)23(24,25)26/h3,5-6,9-11,17H,4,7-8,12H2,1-2H3,(H,27,30).
What are the key properties of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 429.44 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53060767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).