(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

C22H25ClN2O3 — CID 155878449

IUPAC(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESCc1cccc(COCC2CC3OCCN(C(=O)c4cccc(Cl)c4)C3C2)n1
InChIInChI=1S/C22H25ClN2O3/c1-15-4-2-7-19(24-15)14-27-13-16-10-20-21(11-16)28-9-8-25(20)22(26)17-5-3-6-18(23)12-17/h2-7,12,16,20-21H,8-11,13-14H2,1H3
InChIKeyXWQHYJGNBABELG-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.88
Rot. Bonds5

About (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (PubChem CID 155878449) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
PubChem CID155878449
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESCc1cccc(COCC2CC3OCCN(C(=O)c4cccc(Cl)c4)C3C2)n1
InChIInChI=1S/C22H25ClN2O3/c1-15-4-2-7-19(24-15)14-27-13-16-10-20-21(11-16)28-9-8-25(20)22(26)17-5-3-6-18(23)12-17/h2-7,12,16,20-21H,8-11,13-14H2,1H3
InChIKeyXWQHYJGNBABELG-UHFFFAOYSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone with MolForge

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Related Compounds

6-[(6-methyl-2-pyridinyl)methoxymethyl]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131651503
(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124817524
(4aR,6S,7aS)-6-[(6-methyl-2-pyridinyl)methoxymethyl]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124794352
(6-chloro-2-pyridinyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691714
[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 131646974
[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
CID 133135582
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 172897287
[(4aS,7aS)-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 133141572
[(4aR,6R,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone
CID 124520277
[(4aS,6S,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone
CID 97378238
(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691721
1-[(3aR,5S,7aR)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
CID 124793356

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (CID 155878449) is (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is Cc1cccc(COCC2CC3OCCN(C(=O)c4cccc(Cl)c4)C3C2)n1.
What is the InChIKey of (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The InChIKey is XWQHYJGNBABELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-4-2-7-19(24-15)14-27-13-16-10-20-21(11-16)28-9-8-25(20)22(26)17-5-3-6-18(23)12-17/h2-7,12,16,20-21H,8-11,13-14H2,1H3.
What are the key properties of (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone has a molecular weight of 400.91 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is sourced from PubChem (CID 155878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).