(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H33N3O3 — CID 26325136

IUPAC(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)n1
InChIInChI=1S/C29H33N3O3/c1-22-6-5-9-27(30-22)29(33)32-16-17-34-28-11-10-24(18-25(28)20-32)19-31-14-12-26(13-15-31)35-21-23-7-3-2-4-8-23/h2-11,18,26H,12-17,19-21H2,1H3
InChIKeyCOTDEBSPJPILSM-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.61
Rot. Bonds6

About (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 26325136) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID26325136
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)n1
InChIInChI=1S/C29H33N3O3/c1-22-6-5-9-27(30-22)29(33)32-16-17-34-28-11-10-24(18-25(28)20-32)19-31-14-12-26(13-15-31)35-21-23-7-3-2-4-8-23/h2-11,18,26H,12-17,19-21H2,1H3
InChIKeyCOTDEBSPJPILSM-UHFFFAOYSA-N
XLogP4.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42429643
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26347171
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(4,4,4-trifluorobutyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42274646
[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 110126598
1-[4-[[4-(imidazo[1,2-a]pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29219520
(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
furan-3-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340226
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 26325136) is (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1cccc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is COTDEBSPJPILSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-22-6-5-9-27(30-22)29(33)32-16-17-34-28-11-10-24(18-25(28)20-32)19-31-14-12-26(13-15-31)35-21-23-7-3-2-4-8-23/h2-11,18,26H,12-17,19-21H2,1H3.
What are the key properties of (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 471.60 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 26325136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).