2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide

C23H25ClN2O5 — CID 55691723

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
SMILESCOc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1N1CCCCC1=O
InChIInChI=1S/C23H25ClN2O5/c1-29-19-7-6-16(14-18(19)26-8-3-2-5-22(26)28)25-21(27)13-15-11-17(24)23-20(12-15)30-9-4-10-31-23/h6-7,11-12,14H,2-5,8-10,13H2,1H3,(H,25,27)
InChIKeyHKFLGBUMXPRRCF-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.21
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide (PubChem CID 55691723) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
PubChem CID55691723
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
SMILESCOc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1N1CCCCC1=O
InChIInChI=1S/C23H25ClN2O5/c1-29-19-7-6-16(14-18(19)26-8-3-2-5-22(26)28)25-21(27)13-15-11-17(24)23-20(12-15)30-9-4-10-31-23/h6-7,11-12,14H,2-5,8-10,13H2,1H3,(H,25,27)
InChIKeyHKFLGBUMXPRRCF-UHFFFAOYSA-N
XLogP4.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 47031678
2-(3,4-dihydro-2H-chromen-4-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 126786026
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-2-(9-oxoacridin-10-yl)acetamide
CID 55692126
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 55691831
3-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 119724596
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55691949
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 27286277
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938
2,4-dichloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687863
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 7687070

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide (CID 55691723) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide is COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1N1CCCCC1=O.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide?
The InChIKey is HKFLGBUMXPRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-29-19-7-6-16(14-18(19)26-8-3-2-5-22(26)28)25-21(27)13-15-11-17(24)23-20(12-15)30-9-4-10-31-23/h6-7,11-12,14H,2-5,8-10,13H2,1H3,(H,25,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide has a molecular weight of 444.92 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 55691723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).