7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one

C22H22Cl2N2O4 — CID 134239026

IUPAC7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one
SMILESO=C1CNc2cc(C(=O)N3CCC(COc4cc(Cl)cc(Cl)c4)CC3)ccc2OC1
InChIInChI=1S/C22H22Cl2N2O4/c23-16-8-17(24)10-19(9-16)29-12-14-3-5-26(6-4-14)22(28)15-1-2-21-20(7-15)25-11-18(27)13-30-21/h1-2,7-10,14,25H,3-6,11-13H2
InChIKeyOTRVUBCBOPPZPD-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.30
Rot. Bonds4

About 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one

7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one (PubChem CID 134239026) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one.

Molecular Properties

Compound Name7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one
PubChem CID134239026
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one
SMILESO=C1CNc2cc(C(=O)N3CCC(COc4cc(Cl)cc(Cl)c4)CC3)ccc2OC1
InChIInChI=1S/C22H22Cl2N2O4/c23-16-8-17(24)10-19(9-16)29-12-14-3-5-26(6-4-14)22(28)15-1-2-21-20(7-15)25-11-18(27)13-30-21/h1-2,7-10,14,25H,3-6,11-13H2
InChIKeyOTRVUBCBOPPZPD-UHFFFAOYSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one with MolForge

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Related Compounds

4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226499
2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 146811975
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
CID 134226511
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
morpholin-4-yl-[4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methoxy]phenyl]methanone
CID 53150425
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442
7-[4-(phenoxymethyl)piperidine-1-carbonyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 134226578
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360
[4-(aminooxymethyl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 39377171

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one?
The IUPAC name of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one (CID 134239026) is 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one.
What is the SMILES notation for 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one?
The canonical SMILES for 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one is O=C1CNc2cc(C(=O)N3CCC(COc4cc(Cl)cc(Cl)c4)CC3)ccc2OC1.
What is the InChIKey of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one?
The InChIKey is OTRVUBCBOPPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c23-16-8-17(24)10-19(9-16)29-12-14-3-5-26(6-4-14)22(28)15-1-2-21-20(7-15)25-11-18(27)13-30-21/h1-2,7-10,14,25H,3-6,11-13H2.
What are the key properties of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one?
7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one has a molecular weight of 449.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one is sourced from PubChem (CID 134239026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).