[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone

C21H25N3O2 — CID 72897722

IUPAC[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
SMILESCc1nccc(C2CCN(C(=O)C3CCOc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H25N3O2/c1-15-22-10-6-19(23-15)16-7-11-24(12-8-16)21(25)18-9-13-26-20-5-3-2-4-17(20)14-18/h2-6,10,16,18H,7-9,11-14H2,1H3
InChIKeySOKIQAWSQJTBJJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.13
Rot. Bonds2

About [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone

[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone (PubChem CID 72897722) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
PubChem CID72897722
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
SMILESCc1nccc(C2CCN(C(=O)C3CCOc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H25N3O2/c1-15-22-10-6-19(23-15)16-7-11-24(12-8-16)21(25)18-9-13-26-20-5-3-2-4-17(20)14-18/h2-6,10,16,18H,7-9,11-14H2,1H3
InChIKeySOKIQAWSQJTBJJ-UHFFFAOYSA-N
XLogP3.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72862171
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279755
(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72939982
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97455552
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
cyclobutyl-[(3R)-3-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 95730626
2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
CID 97271968
[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97284491
[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 125156626
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 90650761

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The IUPAC name of [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone (CID 72897722) is [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone.
What is the SMILES notation for [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The canonical SMILES for [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone is Cc1nccc(C2CCN(C(=O)C3CCOc4ccccc4C3)CC2)n1.
What is the InChIKey of [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
The InChIKey is SOKIQAWSQJTBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-22-10-6-19(23-15)16-7-11-24(12-8-16)21(25)18-9-13-26-20-5-3-2-4-17(20)14-18/h2-6,10,16,18H,7-9,11-14H2,1H3.
What are the key properties of [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone?
[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone is sourced from PubChem (CID 72897722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).