4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one

C19H23NO5 — CID 135210466

IUPAC4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
SMILESCOc1ccc(Cn2c3c(c(C(O)OC)cc2=O)CCOCC3)cc1
InChIInChI=1S/C19H23NO5/c1-23-14-5-3-13(4-6-14)12-20-17-8-10-25-9-7-15(17)16(11-18(20)21)19(22)24-2/h3-6,11,19,22H,7-10,12H2,1-2H3
InChIKeyDYOMLCOQFGHTQI-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.66
Rot. Bonds5

About 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one

4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one (PubChem CID 135210466) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
PubChem CID135210466
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
SMILESCOc1ccc(Cn2c3c(c(C(O)OC)cc2=O)CCOCC3)cc1
InChIInChI=1S/C19H23NO5/c1-23-14-5-3-13(4-6-14)12-20-17-8-10-25-9-7-15(17)16(11-18(20)21)19(22)24-2/h3-6,11,19,22H,7-10,12H2,1-2H3
InChIKeyDYOMLCOQFGHTQI-UHFFFAOYSA-N
XLogP1.66
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123890436
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626601
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile
CID 152699716
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012
6-chloro-1-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 143501880
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
The IUPAC name of 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one (CID 135210466) is 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one.
What is the SMILES notation for 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
The canonical SMILES for 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one is COc1ccc(Cn2c3c(c(C(O)OC)cc2=O)CCOCC3)cc1.
What is the InChIKey of 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
The InChIKey is DYOMLCOQFGHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-23-14-5-3-13(4-6-14)12-20-17-8-10-25-9-7-15(17)16(11-18(20)21)19(22)24-2/h3-6,11,19,22H,7-10,12H2,1-2H3.
What are the key properties of 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one has a molecular weight of 345.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one is sourced from PubChem (CID 135210466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).