N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide

C16H20Cl3N3O2 — CID 171156997

IUPACN-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
SMILESCCC(=O)NC(N1CC2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3N3O2/c1-2-13(23)20-15(16(17,18)19)21-7-10-6-11(9-21)12-4-3-5-14(24)22(12)8-10/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,23)/t10?,11-,15?/m0/s1
InChIKeyRTBAEAAQVYLPTE-VTWZXRTESA-N
MW392.71 g/mol
LogP2.49
Rot. Bonds3

About N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide

N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide (PubChem CID 171156997) has the molecular formula C16H20Cl3N3O2 and a molecular weight of 392.71 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
PubChem CID171156997
Molecular FormulaC16H20Cl3N3O2
Molecular Weight392.71 g/mol
Exact Mass391.06
IUPAC NameN-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
SMILESCCC(=O)NC(N1CC2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3N3O2/c1-2-13(23)20-15(16(17,18)19)21-7-10-6-11(9-21)12-4-3-5-14(24)22(12)8-10/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,23)/t10?,11-,15?/m0/s1
InChIKeyRTBAEAAQVYLPTE-VTWZXRTESA-N
XLogP2.49
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 98314042
4-methyl-N-[2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 6574642
4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98593633
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide
CID 98606528
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]cyclopropane-1-carboxamide
CID 5142122
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98481062
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide (CID 171156997) is N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide is CCC(=O)NC(N1CC2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide?
The InChIKey is RTBAEAAQVYLPTE-VTWZXRTESA-N. The full InChI is InChI=1S/C16H20Cl3N3O2/c1-2-13(23)20-15(16(17,18)19)21-7-10-6-11(9-21)12-4-3-5-14(24)22(12)8-10/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,23)/t10?,11-,15?/m0/s1.
What are the key properties of N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide?
N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide has a molecular weight of 392.71 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide is sourced from PubChem (CID 171156997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).