N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide

C24H26F3N3O3 — CID 90080052

IUPACN'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCC(C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21)C(CCC(F)(F)F)C(N)=O
InChIInChI=1S/C24H26F3N3O3/c1-2-7-18(17(21(28)31)12-13-24(25,26)27)22(32)30-20-16-10-4-3-8-14(16)15-9-5-6-11-19(15)29-23(20)33/h3-6,8-11,17-18,20H,2,7,12-13H2,1H3,(H2,28,31)(H,29,33)(H,30,32)/t17?,18?,20-/m0/s1
InChIKeyCVJSADRLHOWJQP-QLOJAFMTSA-N
MW461.48 g/mol
LogP4.32
Rot. Bonds8

About N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide

N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90080052) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID90080052
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC NameN'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCC(C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21)C(CCC(F)(F)F)C(N)=O
InChIInChI=1S/C24H26F3N3O3/c1-2-7-18(17(21(28)31)12-13-24(25,26)27)22(32)30-20-16-10-4-3-8-14(16)15-9-5-6-11-19(15)29-23(20)33/h3-6,8-11,17-18,20H,2,7,12-13H2,1H3,(H2,28,31)(H,29,33)(H,30,32)/t17?,18?,20-/m0/s1
InChIKeyCVJSADRLHOWJQP-QLOJAFMTSA-N
XLogP4.32
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide (CID 90080052) is N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide is CCCC(C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21)C(CCC(F)(F)F)C(N)=O.
What is the InChIKey of N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is CVJSADRLHOWJQP-QLOJAFMTSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-2-7-18(17(21(28)31)12-13-24(25,26)27)22(32)30-20-16-10-4-3-8-14(16)15-9-5-6-11-19(15)29-23(20)33/h3-6,8-11,17-18,20H,2,7,12-13H2,1H3,(H2,28,31)(H,29,33)(H,30,32)/t17?,18?,20-/m0/s1.
What are the key properties of N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 461.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90080052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).