1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone

C29H34N2O3S — CID 45230083

IUPAC1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
SMILESCc1ccc(-c2cc3c(c(OCC4CCCN(C)C4)c2)OCCN(C(=O)Cc2ccccc2)C3)s1
InChIInChI=1S/C29H34N2O3S/c1-21-10-11-27(35-21)24-16-25-19-31(28(32)15-22-7-4-3-5-8-22)13-14-33-29(25)26(17-24)34-20-23-9-6-12-30(2)18-23/h3-5,7-8,10-11,16-17,23H,6,9,12-15,18-20H2,1-2H3
InChIKeyHYQMEOXWCVJXPH-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.41
Rot. Bonds6

About 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone

1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone (PubChem CID 45230083) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
PubChem CID45230083
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
SMILESCc1ccc(-c2cc3c(c(OCC4CCCN(C)C4)c2)OCCN(C(=O)Cc2ccccc2)C3)s1
InChIInChI=1S/C29H34N2O3S/c1-21-10-11-27(35-21)24-16-25-19-31(28(32)15-22-7-4-3-5-8-22)13-14-33-29(25)26(17-24)34-20-23-9-6-12-30(2)18-23/h3-5,7-8,10-11,16-17,23H,6,9,12-15,18-20H2,1-2H3
InChIKeyHYQMEOXWCVJXPH-UHFFFAOYSA-N
XLogP5.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 45223020
[9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone
CID 98329115
9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 118760119
4-[(1-methylbenzimidazol-2-yl)methyl]-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42165060
1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 45173961
2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45226662
1-[2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 45207446
2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42368486
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 95219525
1-[9-methoxy-7-(4-methylsulfanylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
CID 26345051
1-[9-but-3-ynoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 42430724
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone?
The IUPAC name of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone (CID 45230083) is 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone is Cc1ccc(-c2cc3c(c(OCC4CCCN(C)C4)c2)OCCN(C(=O)Cc2ccccc2)C3)s1.
What is the InChIKey of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone?
The InChIKey is HYQMEOXWCVJXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-21-10-11-27(35-21)24-16-25-19-31(28(32)15-22-7-4-3-5-8-22)13-14-33-29(25)26(17-24)34-20-23-9-6-12-30(2)18-23/h3-5,7-8,10-11,16-17,23H,6,9,12-15,18-20H2,1-2H3.
What are the key properties of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone?
1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone has a molecular weight of 490.67 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone is sourced from PubChem (CID 45230083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).