(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C15H19FN2O2 — CID 97419386

IUPAC(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1cccc(F)c1
InChIInChI=1S/C15H19FN2O2/c16-12-3-1-2-11(8-12)10-18-6-7-20-14-9-17-5-4-13(14)15(18)19/h1-3,8,13-14,17H,4-7,9-10H2/t13-,14+/m1/s1
InChIKeyBENHASLQQOMGBS-KGLIPLIRSA-N
MW278.33 g/mol
LogP1.16
Rot. Bonds2

About (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419386) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419386
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1cccc(F)c1
InChIInChI=1S/C15H19FN2O2/c16-12-3-1-2-11(8-12)10-18-6-7-20-14-9-17-5-4-13(14)15(18)19/h1-3,8,13-14,17H,4-7,9-10H2/t13-,14+/m1/s1
InChIKeyBENHASLQQOMGBS-KGLIPLIRSA-N
XLogP1.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

(5aR,9aR)-4-(pyridin-4-ylmethyl)-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824392
1-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007168
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 127022635
1-[(3-fluorophenyl)methyl]-3-piperidin-4-ylimidazolidin-2-one
CID 50742706
4-[(3-fluorophenyl)methyl]-6-methyl-6-pyrrolidin-3-ylmorpholin-3-one
CID 115067984
(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419381
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
4-[(3-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154878962
2-ethyl-1-[(3-fluorophenyl)methyl]piperazine
CID 63602697
3-tert-butyl-1-[(3-fluorophenyl)methyl]piperazine-2,5-dione
CID 64880761
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155852318

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 97419386) is (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1[C@@H]2CCNC[C@@H]2OCCN1Cc1cccc(F)c1.
What is the InChIKey of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is BENHASLQQOMGBS-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19FN2O2/c16-12-3-1-2-11(8-12)10-18-6-7-20-14-9-17-5-4-13(14)15(18)19/h1-3,8,13-14,17H,4-7,9-10H2/t13-,14+/m1/s1.
What are the key properties of (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 278.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).