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

C22H23ClN2O5 — CID 47031678

IUPAC6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1N1CCCCC1=O
InChIInChI=1S/C22H23ClN2O5/c1-28-18-7-6-15(13-17(18)25-8-3-2-5-20(25)26)24-22(27)14-11-16(23)21-19(12-14)29-9-4-10-30-21/h6-7,11-13H,2-5,8-10H2,1H3,(H,24,27)
InChIKeyVGMRGMRDPIBDCZ-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.28
Rot. Bonds4

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

6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 47031678) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID47031678
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1N1CCCCC1=O
InChIInChI=1S/C22H23ClN2O5/c1-28-18-7-6-15(13-17(18)25-8-3-2-5-20(25)26)24-22(27)14-11-16(23)21-19(12-14)29-9-4-10-30-21/h6-7,11-13H,2-5,8-10H2,1H3,(H,24,27)
InChIKeyVGMRGMRDPIBDCZ-UHFFFAOYSA-N
XLogP4.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 55691723
3,4-dichloro-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7687099
4-bromo-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687877
3,5-dimethoxy-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7687052
2,4-dichloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687863
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 71935216
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 35389984
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55838376
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46625495
5-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55777588
4-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 55692147

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 47031678) is 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1N1CCCCC1=O.
What is the InChIKey of 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is VGMRGMRDPIBDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-28-18-7-6-15(13-17(18)25-8-3-2-5-20(25)26)24-22(27)14-11-16(23)21-19(12-14)29-9-4-10-30-21/h6-7,11-13H,2-5,8-10H2,1H3,(H,24,27).
What are the key properties of 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 47031678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).