(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H30FN3O2 — CID 164695113

IUPAC(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)C3(Cc4ccccc4F)CNC3)C2)c2cccc(=O)n21
InChIInChI=1S/C25H30FN3O2/c1-2-6-21-18-11-19(22-9-5-10-23(30)29(21)22)14-28(13-18)24(31)25(15-27-16-25)12-17-7-3-4-8-20(17)26/h3-5,7-10,18-19,21,27H,2,6,11-16H2,1H3/t18-,19+,21-/m0/s1
InChIKeyOYAKUADYGNSYKC-ZVDOUQERSA-N
MW423.53 g/mol
LogP3.11
Rot. Bonds5

About (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164695113) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164695113
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)C3(Cc4ccccc4F)CNC3)C2)c2cccc(=O)n21
InChIInChI=1S/C25H30FN3O2/c1-2-6-21-18-11-19(22-9-5-10-23(30)29(21)22)14-28(13-18)24(31)25(15-27-16-25)12-17-7-3-4-8-20(17)26/h3-5,7-10,18-19,21,27H,2,6,11-16H2,1H3/t18-,19+,21-/m0/s1
InChIKeyOYAKUADYGNSYKC-ZVDOUQERSA-N
XLogP3.11
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164699901
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 166614711
(1R,8S,9S)-11-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692046
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318257
methyl 2-[[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 164695950
acetic acid;(1R,8R,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339663
[3-[(2-fluorophenyl)methyl]azetidin-3-yl]-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 166618161
(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623
(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163312706
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(1R,8S,9S)-11-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163309072

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164695113) is (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)C3(Cc4ccccc4F)CNC3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OYAKUADYGNSYKC-ZVDOUQERSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-2-6-21-18-11-19(22-9-5-10-23(30)29(21)22)14-28(13-18)24(31)25(15-27-16-25)12-17-7-3-4-8-20(17)26/h3-5,7-10,18-19,21,27H,2,6,11-16H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 423.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164695113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).