(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C20H24FN3O — CID 124783368

IUPAC(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESFc1cccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)c1
InChIInChI=1S/C20H24FN3O/c21-18-4-1-5-19(11-18)24-8-6-17-14-23(9-10-25-20(17)15-24)13-16-3-2-7-22-12-16/h1-5,7,11-12,17,20H,6,8-10,13-15H2/t17-,20-/m0/s1
InChIKeyOIXODNSGMINPGW-PXNSSMCTSA-N
MW341.43 g/mol
LogP2.95
Rot. Bonds3

About (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 124783368) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID124783368
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESFc1cccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)c1
InChIInChI=1S/C20H24FN3O/c21-18-4-1-5-19(11-18)24-8-6-17-14-23(9-10-25-20(17)15-24)13-16-3-2-7-22-12-16/h1-5,7,11-12,17,20H,6,8-10,13-15H2/t17-,20-/m0/s1
InChIKeyOIXODNSGMINPGW-PXNSSMCTSA-N
XLogP2.95
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

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Related Compounds

(5aS,9aR)-8-phenyl-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124911446
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97403395
(5aS,9aR)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124779495
(5aS,9aR)-8-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124912085
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
(4aS,8aS)-6-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 129378896
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
N-(3-fluoro-5-morpholin-4-ylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 75517321

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 124783368) is (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is Fc1cccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)c1.
What is the InChIKey of (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is OIXODNSGMINPGW-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24FN3O/c21-18-4-1-5-19(11-18)24-8-6-17-14-23(9-10-25-20(17)15-24)13-16-3-2-7-22-12-16/h1-5,7,11-12,17,20H,6,8-10,13-15H2/t17-,20-/m0/s1.
What are the key properties of (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 341.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 124783368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).