(1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13F2NO3 — CID 51704517

IUPAC(1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H13F2NO3/c17-16(18)22-11-5-3-10(4-6-11)19-14(20)12-8-1-2-9(7-8)13(12)15(19)21/h1-6,8-9,12-13,16H,7H2/t8-,9+,12-,13+
InChIKeyJIEVJBJYYTTWPH-KGOITJQVSA-N
MW305.28 g/mol
LogP2.60
Rot. Bonds3

About (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 51704517) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID51704517
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name(1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H13F2NO3/c17-16(18)22-11-5-3-10(4-6-11)19-14(20)12-8-1-2-9(7-8)13(12)15(19)21/h1-6,8-9,12-13,16H,7H2/t8-,9+,12-,13+
InChIKeyJIEVJBJYYTTWPH-KGOITJQVSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
(1R,2S,6R,7R)-4-[4-[4-[4-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99651444
(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 91653718
(1R,2R,6S,7R)-4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309690
(1R,2S,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7298113
(1R,2R,6R,7R)-4-[4-[4-[2-[4-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713875

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 51704517) is (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(OC(F)F)cc1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JIEVJBJYYTTWPH-KGOITJQVSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-16(18)22-11-5-3-10(4-6-11)19-14(20)12-8-1-2-9(7-8)13(12)15(19)21/h1-6,8-9,12-13,16H,7H2/t8-,9+,12-,13+.
What are the key properties of (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 305.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-(difluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 51704517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).