(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine

C14H21N3O — CID 173262654

IUPAC(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESc1cncc(CN2CCOC[C@@H]3CCNC[C@@H]32)c1
InChIInChI=1S/C14H21N3O/c1-2-12(8-15-4-1)10-17-6-7-18-11-13-3-5-16-9-14(13)17/h1-2,4,8,13-14,16H,3,5-7,9-11H2/t13-,14-/m0/s1
InChIKeyBXQPBDDPSUEGMU-KBPBESRZSA-N
MW247.34 g/mol
LogP0.89
Rot. Bonds2

About (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine

(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (PubChem CID 173262654) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
PubChem CID173262654
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine
SMILESc1cncc(CN2CCOC[C@@H]3CCNC[C@@H]32)c1
InChIInChI=1S/C14H21N3O/c1-2-12(8-15-4-1)10-17-6-7-18-11-13-3-5-16-9-14(13)17/h1-2,4,8,13-14,16H,3,5-7,9-11H2/t13-,14-/m0/s1
InChIKeyBXQPBDDPSUEGMU-KBPBESRZSA-N
XLogP0.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine with MolForge

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Related Compounds

(5aS,9aS)-8-ethylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
CID 91915792
N-[[4-(pyridin-3-ylmethyl)morpholin-3-yl]methyl]cyclopropanamine
CID 83100511
[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
CID 131656647
N-[[4-(pyridin-3-ylmethyl)morpholin-3-yl]methyl]propan-1-amine
CID 83100255
2,5-dicyclopropyl-1-(pyridin-3-ylmethyl)piperazine
CID 64861091
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
1-[(4aS,7aS)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(oxan-4-yl)ethanone
CID 155877500
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
2-methyl-4-[4-(pyridin-3-ylmethyl)morpholin-3-yl]-1H-pyrimidin-6-one
CID 136844568
[(4aR,9aR)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 98778952
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine (CID 173262654) is (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is c1cncc(CN2CCOC[C@@H]3CCNC[C@@H]32)c1.
What is the InChIKey of (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
The InChIKey is BXQPBDDPSUEGMU-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-12(8-15-4-1)10-17-6-7-18-11-13-3-5-16-9-14(13)17/h1-2,4,8,13-14,16H,3,5-7,9-11H2/t13-,14-/m0/s1.
What are the key properties of (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine?
(5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine has a molecular weight of 247.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-1-(pyridin-3-ylmethyl)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 173262654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).