N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

C22H20N4O3 — CID 22553540

IUPACN-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C22H20N4O3/c1-15(27)16-6-2-7-17(14-16)24-20(28)10-5-13-26-21-18(8-3-11-23-21)25-12-4-9-19(25)22(26)29/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,24,28)
InChIKeyDTGPJAIARAZVPO-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.27
Rot. Bonds6

About N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (PubChem CID 22553540) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
PubChem CID22553540
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C22H20N4O3/c1-15(27)16-6-2-7-17(14-16)24-20(28)10-5-13-26-21-18(8-3-11-23-21)25-12-4-9-19(25)22(26)29/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,24,28)
InChIKeyDTGPJAIARAZVPO-UHFFFAOYSA-N
XLogP3.27
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide with MolForge

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Related Compounds

ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 22553519
N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
CID 22553546
N-(3-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 4604415
N-(3-acetylphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822292
N-[(2R)-butan-2-yl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 92687266
N-(3-chlorophenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274067
3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 92687284
8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 45106537
N-(3-acetylphenyl)-3-(3-methyl-2-oxoquinolin-1-yl)propanamide
CID 110680283
N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274088
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553432
5-[1-[2-(3-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylpentanamide
CID 50763024

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The IUPAC name of N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (CID 22553540) is N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is CC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The InChIKey is DTGPJAIARAZVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15(27)16-6-2-7-17(14-16)24-20(28)10-5-13-26-21-18(8-3-11-23-21)25-12-4-9-19(25)22(26)29/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,24,28).
What are the key properties of N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide has a molecular weight of 388.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is sourced from PubChem (CID 22553540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).