(5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C18H27N3O4 — CID 97419316

IUPAC(5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCOCCN1CCO[C@H]2CN(Cc3cccnc3OC)CC[C@H]2C1=O
InChIInChI=1S/C18H27N3O4/c1-23-10-8-21-9-11-25-16-13-20(7-5-15(16)18(21)22)12-14-4-3-6-19-17(14)24-2/h3-4,6,15-16H,5,7-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyCLGYLITZOSJQMR-CVEARBPZSA-N
MW349.43 g/mol
LogP0.79
Rot. Bonds6

About (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419316) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419316
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCOCCN1CCO[C@H]2CN(Cc3cccnc3OC)CC[C@H]2C1=O
InChIInChI=1S/C18H27N3O4/c1-23-10-8-21-9-11-25-16-13-20(7-5-15(16)18(21)22)12-14-4-3-6-19-17(14)24-2/h3-4,6,15-16H,5,7-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyCLGYLITZOSJQMR-CVEARBPZSA-N
XLogP0.79
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171693225
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976273
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
(2R,3aR,7aS)-5-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 124831403
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
(2R,3aS,7aR)-6-[(2-methoxy-3-pyridinyl)methyl]-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366937
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
(4aR,8aR)-4-(2-methoxyethyl)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124795580
(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486
4-benzyl-7-[(6-methoxy-3-pyridinyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134810836
8-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 131651440

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419316) is (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is COCCN1CCO[C@H]2CN(Cc3cccnc3OC)CC[C@H]2C1=O.
What is the InChIKey of (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is CLGYLITZOSJQMR-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-23-10-8-21-9-11-25-16-13-20(7-5-15(16)18(21)22)12-14-4-3-6-19-17(14)24-2/h3-4,6,15-16H,5,7-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 349.43 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).