(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C17H21FN2O3 — CID 155492762

IUPAC(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCOc1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1F
InChIInChI=1S/C17H21FN2O3/c1-22-14-4-3-12(9-13(14)18)11-19-7-5-17-15(19)10-16(21)20(17)6-2-8-23-17/h3-4,9,15H,2,5-8,10-11H2,1H3/t15-,17+/m1/s1
InChIKeyZCJUJARUKLJFKZ-WBVHZDCISA-N
MW320.36 g/mol
LogP1.76
Rot. Bonds3

About (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155492762) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155492762
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCOc1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1F
InChIInChI=1S/C17H21FN2O3/c1-22-14-4-3-12(9-13(14)18)11-19-7-5-17-15(19)10-16(21)20(17)6-2-8-23-17/h3-4,9,15H,2,5-8,10-11H2,1H3/t15-,17+/m1/s1
InChIKeyZCJUJARUKLJFKZ-WBVHZDCISA-N
XLogP1.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504905
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71836749
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(1S,5R)-4-(5-fluoro-2-methylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820309
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933207
(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684122
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99951624
6-[(3-fluoro-4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64844626

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155492762) is (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is COc1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1F.
What is the InChIKey of (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is ZCJUJARUKLJFKZ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-22-14-4-3-12(9-13(14)18)11-19-7-5-17-15(19)10-16(21)20(17)6-2-8-23-17/h3-4,9,15H,2,5-8,10-11H2,1H3/t15-,17+/m1/s1.
What are the key properties of (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 320.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 155492762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).