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

C22H27N3O3 — CID 134810836

IUPAC4-benzyl-7-[(6-methoxy-3-pyridinyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CCC3OCCN(Cc4ccccc4)C(=O)C3C2)cn1
InChIInChI=1S/C22H27N3O3/c1-27-21-8-7-18(13-23-21)14-24-10-9-20-19(16-24)22(26)25(11-12-28-20)15-17-5-3-2-4-6-17/h2-8,13,19-20H,9-12,14-16H2,1H3
InChIKeyQZWGDGRNKOOYQZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.34
Rot. Bonds5

About 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

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 (PubChem CID 134810836) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-benzyl-7-[(6-methoxy-3-pyridinyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
PubChem CID134810836
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-benzyl-7-[(6-methoxy-3-pyridinyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CCC3OCCN(Cc4ccccc4)C(=O)C3C2)cn1
InChIInChI=1S/C22H27N3O3/c1-27-21-8-7-18(13-23-21)14-24-10-9-20-19(16-24)22(26)25(11-12-28-20)15-17-5-3-2-4-6-17/h2-8,13,19-20H,9-12,14-16H2,1H3
InChIKeyQZWGDGRNKOOYQZ-UHFFFAOYSA-N
XLogP2.34
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[(6-methoxy-3-pyridinyl)methyl]morpholine-2-carboxamide
CID 97045083
3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
CID 63789999
(1R)-1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-2-phenylethanol
CID 99955881
(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
(8aR)-7-[(6-methoxy-3-pyridinyl)methyl]-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368683
1-[(6-methoxy-3-pyridinyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 55140549
[(3R,4S)-1-benzyl-3-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol
CID 97307269
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
1-cyclopentyl-3-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 95107233
(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
1-[(6-methoxy-3-pyridinyl)methyl]-N-methylpiperidin-4-amine
CID 62994180
4-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-1-sulfanylpiperazine
CID 146626077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCC3OCCN(Cc4ccccc4)C(=O)C3C2)cn1.
What is the InChIKey of 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?
The InChIKey is QZWGDGRNKOOYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-21-8-7-18(13-23-21)14-24-10-9-20-19(16-24)22(26)25(11-12-28-20)15-17-5-3-2-4-6-17/h2-8,13,19-20H,9-12,14-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 381.48 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134810836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).