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

C18H24Cl3N3O2 — CID 98314042

IUPAC2,2-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
SMILESCC(C)(C)C(=O)N[C@@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl3N3O2/c1-17(2,3)16(26)22-15(18(19,20)21)23-8-11-7-12(10-23)13-5-4-6-14(25)24(13)9-11/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t11-,12-,15+/m1/s1
InChIKeyPPEDLGLAIQXYQN-JMSVASOKSA-N
MW420.77 g/mol
LogP3.13
Rot. Bonds2

About 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

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 (PubChem CID 98314042) has the molecular formula C18H24Cl3N3O2 and a molecular weight of 420.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID98314042
Molecular FormulaC18H24Cl3N3O2
Molecular Weight420.77 g/mol
Exact Mass419.09
IUPAC Name2,2-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
SMILESCC(C)(C)C(=O)N[C@@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl3N3O2/c1-17(2,3)16(26)22-15(18(19,20)21)23-8-11-7-12(10-23)13-5-4-6-14(25)24(13)9-11/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t11-,12-,15+/m1/s1
InChIKeyPPEDLGLAIQXYQN-JMSVASOKSA-N
XLogP3.13
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
CID 6576117
(1R,9S)-11-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N[C@@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is PPEDLGLAIQXYQN-JMSVASOKSA-N. The full InChI is InChI=1S/C18H24Cl3N3O2/c1-17(2,3)16(26)22-15(18(19,20)21)23-8-11-7-12(10-23)13-5-4-6-14(25)24(13)9-11/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t11-,12-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 420.77 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98314042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).