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

C22H22FN3O2 — CID 53033376

IUPAC2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCCC1=N2
InChIInChI=1S/C22H22FN3O2/c1-13-10-19-20(11-14(13)2)26(22(28)17-4-3-5-18(17)25-19)12-21(27)24-16-8-6-15(23)7-9-16/h6-11,17H,3-5,12H2,1-2H3,(H,24,27)
InChIKeySBUSXHXVWKYXBF-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.30
Rot. Bonds3

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

2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide (PubChem CID 53033376) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
PubChem CID53033376
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCCC1=N2
InChIInChI=1S/C22H22FN3O2/c1-13-10-19-20(11-14(13)2)26(22(28)17-4-3-5-18(17)25-19)12-21(27)24-16-8-6-15(23)7-9-16/h6-11,17H,3-5,12H2,1-2H3,(H,24,27)
InChIKeySBUSXHXVWKYXBF-UHFFFAOYSA-N
XLogP4.30
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide (CID 53033376) is 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)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-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide is Cc1cc2c(cc1C)N(CC(=O)Nc1ccc(F)cc1)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-(4-fluorophenyl)acetamide?
The InChIKey is SBUSXHXVWKYXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-13-10-19-20(11-14(13)2)26(22(28)17-4-3-5-18(17)25-19)12-21(27)24-16-8-6-15(23)7-9-16/h6-11,17H,3-5,12H2,1-2H3,(H,24,27).
What are the key properties of 2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide?
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide has a molecular weight of 379.44 g/mol, XLogP of 4.30, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 53033376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).