1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone

C24H29ClN2O4 — CID 25294662

IUPAC1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C24H29ClN2O4/c1-16(28)26-8-6-20(7-9-26)27-10-11-31-24-18(15-27)12-17(13-23(24)30-3)21-14-19(25)4-5-22(21)29-2/h4-5,12-14,20H,6-11,15H2,1-3H3
InChIKeyTVKSSYKNRIVWJY-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone

1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone (PubChem CID 25294662) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
PubChem CID25294662
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C1CCN(C(C)=O)CC1)C2
InChIInChI=1S/C24H29ClN2O4/c1-16(28)26-8-6-20(7-9-26)27-10-11-31-24-18(15-27)12-17(13-23(24)30-3)21-14-19(25)4-5-22(21)29-2/h4-5,12-14,20H,6-11,15H2,1-3H3
InChIKeyTVKSSYKNRIVWJY-UHFFFAOYSA-N
XLogP4.23
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 26332502
(4R)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 26332499
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42501265
ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 42484451
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
(5-chloro-2-methoxyphenyl)-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]methanone
CID 136521523
4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42472202
1-[4-(5-chloro-2-methoxyphenyl)benzoyl]piperidine-4-carboxamide
CID 119059320
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551226
N-[(3R,4R)-1-acetyl-3-hydroxypiperidin-4-yl]-4-chloro-2-methoxybenzamide
CID 91836572

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone (CID 25294662) is 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone is COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C1CCN(C(C)=O)CC1)C2.
What is the InChIKey of 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is TVKSSYKNRIVWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-16(28)26-8-6-20(7-9-26)27-10-11-31-24-18(15-27)12-17(13-23(24)30-3)21-14-19(25)4-5-22(21)29-2/h4-5,12-14,20H,6-11,15H2,1-3H3.
What are the key properties of 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone?
1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 444.96 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).