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

C23H25N3O2 — CID 98265770

IUPAC2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC2=Nc2ccccc21)NCCCc1ccccc1
InChIInChI=1S/C23H25N3O2/c27-22(24-15-7-10-17-8-2-1-3-9-17)16-26-21-14-5-4-12-20(21)25-19-13-6-11-18(19)23(26)28/h1-5,8-9,12,14,18H,6-7,10-11,13,15-16H2,(H,24,27)/t18-/m1/s1
InChIKeyXFPTVWWRYCUCCY-GOSISDBHSA-N
MW375.47 g/mol
LogP3.65
Rot. Bonds6

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

2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 98265770) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
PubChem CID98265770
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC2=Nc2ccccc21)NCCCc1ccccc1
InChIInChI=1S/C23H25N3O2/c27-22(24-15-7-10-17-8-2-1-3-9-17)16-26-21-14-5-4-12-20(21)25-19-13-6-11-18(19)23(26)28/h1-5,8-9,12,14,18H,6-7,10-11,13,15-16H2,(H,24,27)/t18-/m1/s1
InChIKeyXFPTVWWRYCUCCY-GOSISDBHSA-N
XLogP3.65
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265769
2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(3-phenylpropyl)acetamide
CID 53033337
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 98265810
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 98265784
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-chlorophenyl)acetamide
CID 98265863
N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033322
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
CID 98265872
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-(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-[(3aS)-7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98265583

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide (CID 98265770) is 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide is O=C(CN1C(=O)[C@@H]2CCCC2=Nc2ccccc21)NCCCc1ccccc1.
What is the InChIKey of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is XFPTVWWRYCUCCY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-22(24-15-7-10-17-8-2-1-3-9-17)16-26-21-14-5-4-12-20(21)25-19-13-6-11-18(19)23(26)28/h1-5,8-9,12,14,18H,6-7,10-11,13,15-16H2,(H,24,27)/t18-/m1/s1.
What are the key properties of 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide?
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 375.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 98265770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).