(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C22H21NO4 — CID 11906338

IUPAC(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)O[C@@H]5C4)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-12-2-6-15(7-3-12)26-16-8-4-14(5-9-16)23-21(24)19-13-10-17-18(11-13)27-22(25)20(17)19/h2-9,13,17-20H,10-11H2,1H3,(H,23,24)/t13-,17+,18-,19-,20+/m1/s1
InChIKeyAAUKRGAXEWETSV-VUCAUUSGSA-N
MW363.41 g/mol
LogP3.92
Rot. Bonds4

About (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 11906338) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID11906338
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)O[C@@H]5C4)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-12-2-6-15(7-3-12)26-16-8-4-14(5-9-16)23-21(24)19-13-10-17-18(11-13)27-22(25)20(17)19/h2-9,13,17-20H,10-11H2,1H3,(H,23,24)/t13-,17+,18-,19-,20+/m1/s1
InChIKeyAAUKRGAXEWETSV-VUCAUUSGSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 3693224
(1R,3R,6S,7R,9R)-N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11893792
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
(1R,3R,6S,7R,9S)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11904346
(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124721865
(1S,3R,6S,7R,9S)-N-(4-naphthalen-2-yloxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98226892
(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 28875251
(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 51442549
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 11906338) is (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(Oc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)O[C@@H]5C4)cc2)cc1.
What is the InChIKey of (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is AAUKRGAXEWETSV-VUCAUUSGSA-N. The full InChI is InChI=1S/C22H21NO4/c1-12-2-6-15(7-3-12)26-16-8-4-14(5-9-16)23-21(24)19-13-10-17-18(11-13)27-22(25)20(17)19/h2-9,13,17-20H,10-11H2,1H3,(H,23,24)/t13-,17+,18-,19-,20+/m1/s1.
What are the key properties of (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 11906338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).