1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C30H37N3O3 — CID 42360764

IUPAC1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCOc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1C
InChIInChI=1S/C30H37N3O3/c1-22-23(2)28(35-3)9-7-25(22)20-33-15-16-36-29-8-6-24(17-26(29)21-33)19-32-13-10-30(34,11-14-32)27-5-4-12-31-18-27/h4-9,12,17-18,34H,10-11,13-16,19-21H2,1-3H3
InChIKeyIXRIBDDMALBTME-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.59
Rot. Bonds6

About 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42360764) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42360764
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCOc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1C
InChIInChI=1S/C30H37N3O3/c1-22-23(2)28(35-3)9-7-25(22)20-33-15-16-36-29-8-6-24(17-26(29)21-33)19-32-13-10-30(34,11-14-32)27-5-4-12-31-18-27/h4-9,12,17-18,34H,10-11,13-16,19-21H2,1-3H3
InChIKeyIXRIBDDMALBTME-UHFFFAOYSA-N
XLogP4.59
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol with MolForge

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Related Compounds

Mln-3897
CID 11527774
(4S)-4-(4-chlorophenyl)-1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol
CID 66686405
US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
3-[2-Methyl-3-(piperidin-4-yl)phenoxymethyl]pyridine
CID 25263319
[3-(5-Methoxy-naphthalen-1-yl)-propyl]-[2-(pyridin-2-yloxy)-ethyl]-amine
CID 11782656
[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-[2-(pyridin-2-yloxy)-ethyl]-amine
CID 44358574
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
6-(3-Hydroxyphenyl)-1-(6-methoxypyridin-3-yl)naphthalen-2-ol
CID 25069763
(2R,3S,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3-diol
CID 25235364
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-(3-pyridyl)chromen-2-one
CID 71549074
US10399939, Example 127
CID 129096609

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42360764) is 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is COc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1C.
What is the InChIKey of 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is IXRIBDDMALBTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-22-23(2)28(35-3)9-7-25(22)20-33-15-16-36-29-8-6-24(17-26(29)21-33)19-32-13-10-30(34,11-14-32)27-5-4-12-31-18-27/h4-9,12,17-18,34H,10-11,13-16,19-21H2,1-3H3.
What are the key properties of 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 487.64 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42360764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).