N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C16H16ClNO3 — CID 78419058

IUPACN-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCN(C(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3
InChIKeyQTPGCWBXXVAEOL-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.50
Rot. Bonds2

About N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 78419058) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID78419058
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC NameN-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCN(C(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3
InChIKeyQTPGCWBXXVAEOL-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
CID 2965813
N-(3-{[(2-chlorophenyl)amino]carbonyl}phenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
CID 2966374
Rel-(3R,3AR,5R,6AR,7S)-7-(3,4-dihydro-1(2H)-quinolinylcarbonyl)hexahydro-2H-3,5-methanocyclopenta[B]furan-2-one
CID 6624706
(1R,3R,6R,7R,9S)-N~9~-methyl-N~9~-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
CID 6624738
(3R,3aR,5R,6aR,7S)-N-(2-chlorophenyl)-N-methyl-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxamide
CID 6624803
Rel-(3R,3AR,5R,6AR,7S)-N-(2-fluorophenyl)-2-oxo-N-propylhexahydro-2H-3,5-methanocyclopenta[B]furan-7-carboxamide
CID 16043873
N-(2-fluorophenyl)-2-oxo-N-propylhexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxamide
CID 73225772
9-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 74068714
9-(2,3-dihydro-1H-indol-1-ylcarbonyl)-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one
CID 3164193
(3R,3aR,5R,6aR,7S)-7-[(4-phenylpiperazin-1-yl)carbonyl]hexahydro-2H-3,5-methanocyclopenta[b]furan-2-one
CID 23605794
N~9~-(5-Chloro-2-methylphenyl)-N~9~-methyl-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
CID 23605807
(1R,3R,6R,7R,9S)-N-mesityl-5-oxo-N-propyl-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
CID 23605812

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 78419058) is N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CN(C(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QTPGCWBXXVAEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3.
What are the key properties of N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 305.76 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 78419058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).