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

C23H25N3O5 — CID 98265829

IUPAC2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H25N3O5/c1-29-19-11-14(12-20(30-2)22(19)31-3)24-21(27)13-26-18-10-5-4-8-17(18)25-16-9-6-7-15(16)23(26)28/h4-5,8,10-12,15H,6-7,9,13H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyZHOMJDTUZKEEDT-HNNXBMFYSA-N
MW423.47 g/mol
LogP3.57
Rot. Bonds6

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

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98265829) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID98265829
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H25N3O5/c1-29-19-11-14(12-20(30-2)22(19)31-3)24-21(27)13-26-18-10-5-4-8-17(18)25-16-9-6-7-15(16)23(26)28/h4-5,8,10-12,15H,6-7,9,13H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyZHOMJDTUZKEEDT-HNNXBMFYSA-N
XLogP3.57
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 98265829) is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is ZHOMJDTUZKEEDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-29-19-11-14(12-20(30-2)22(19)31-3)24-21(27)13-26-18-10-5-4-8-17(18)25-16-9-6-7-15(16)23(26)28/h4-5,8,10-12,15H,6-7,9,13H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98265829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).