ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate

C23H23N3O4 — CID 98265842

IUPACethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1
InChIInChI=1S/C23H23N3O4/c1-2-30-23(29)15-10-12-16(13-11-15)24-21(27)14-26-20-9-4-3-7-19(20)25-18-8-5-6-17(18)22(26)28/h3-4,7,9-13,17H,2,5-6,8,14H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyFLJHHUSLHDHHFY-KRWDZBQOSA-N
MW405.45 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate (PubChem CID 98265842) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate
PubChem CID98265842
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1
InChIInChI=1S/C23H23N3O4/c1-2-30-23(29)15-10-12-16(13-11-15)24-21(27)14-26-20-9-4-3-7-19(20)25-18-8-5-6-17(18)22(26)28/h3-4,7,9-13,17H,2,5-6,8,14H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyFLJHHUSLHDHHFY-KRWDZBQOSA-N
XLogP3.72
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetyl]amino]benzoate
CID 53033318
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
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-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chlorophenyl)acetamide
CID 98265863
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98265924
N-(3-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033429
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 98265819
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(4-fluorophenyl)acetamide
CID 53033376
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-(3-phenylpropyl)acetamide
CID 98265770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate (CID 98265842) is ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate?
The InChIKey is FLJHHUSLHDHHFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-23(29)15-10-12-16(13-11-15)24-21(27)14-26-20-9-4-3-7-19(20)25-18-8-5-6-17(18)22(26)28/h3-4,7,9-13,17H,2,5-6,8,14H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98265842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).