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

C22H21F2N3O2 — CID 98265666

IUPAC2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)Nc1cc(F)ccc1F)C(=O)[C@H]1CCCC1=N2
InChIInChI=1S/C22H21F2N3O2/c1-12-8-19-20(9-13(12)2)27(22(29)15-4-3-5-17(15)25-19)11-21(28)26-18-10-14(23)6-7-16(18)24/h6-10,15H,3-5,11H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyKJBRDIDOTOYKBG-HNNXBMFYSA-N
MW397.43 g/mol
LogP4.44
Rot. Bonds3

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

2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 98265666) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide
PubChem CID98265666
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide
SMILESCc1cc2c(cc1C)N(CC(=O)Nc1cc(F)ccc1F)C(=O)[C@H]1CCCC1=N2
InChIInChI=1S/C22H21F2N3O2/c1-12-8-19-20(9-13(12)2)27(22(29)15-4-3-5-17(15)25-19)11-21(28)26-18-10-14(23)6-7-16(18)24/h6-10,15H,3-5,11H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyKJBRDIDOTOYKBG-HNNXBMFYSA-N
XLogP4.44
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 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) is 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide is Cc1cc2c(cc1C)N(CC(=O)Nc1cc(F)ccc1F)C(=O)[C@H]1CCCC1=N2.
What is the InChIKey of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is KJBRDIDOTOYKBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-12-8-19-20(9-13(12)2)27(22(29)15-4-3-5-17(15)25-19)11-21(28)26-18-10-14(23)6-7-16(18)24/h6-10,15H,3-5,11H2,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide?
2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 397.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 98265666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).