[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone

C23H29N3O4 — CID 125160657

IUPAC[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1
InChIInChI=1S/C23H29N3O4/c1-29-22-20(6-4-9-24-22)23(28)26-11-12-30-21-8-7-17(13-18(21)15-26)14-25-10-3-2-5-19(25)16-27/h4,6-9,13,19,27H,2-3,5,10-12,14-16H2,1H3/t19-/m0/s1
InChIKeyYLYFNTCSLDSXQZ-IBGZPJMESA-N
MW411.50 g/mol
LogP2.47
Rot. Bonds5

About [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone

[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 125160657) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID125160657
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1
InChIInChI=1S/C23H29N3O4/c1-29-22-20(6-4-9-24-22)23(28)26-11-12-30-21-8-7-17(13-18(21)15-26)14-25-10-3-2-5-19(25)16-27/h4,6-9,13,19,27H,2-3,5,10-12,14-16H2,1H3/t19-/m0/s1
InChIKeyYLYFNTCSLDSXQZ-IBGZPJMESA-N
XLogP2.47
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

1-[7-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 45186064
[(2R)-1-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol
CID 42247799
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
[(2R)-2-ethylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 94023356
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56864464
(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899
(2-methoxy-3-pyridinyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590146
methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
CID 26357499
2-methoxy-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3-carboxamide
CID 134003012

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone (CID 125160657) is [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1.
What is the InChIKey of [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is YLYFNTCSLDSXQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-22-20(6-4-9-24-22)23(28)26-11-12-30-21-8-7-17(13-18(21)15-26)14-25-10-3-2-5-19(25)16-27/h4,6-9,13,19,27H,2-3,5,10-12,14-16H2,1H3/t19-/m0/s1.
What are the key properties of [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone?
[7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 411.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 125160657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).