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

C21H22ClN3O4 — CID 55681414

IUPAC6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cc(Cl)c4c(c3)OCCCO4)cc2)CCN1
InChIInChI=1S/C21H22ClN3O4/c22-17-10-15(11-18-20(17)29-9-1-8-28-18)21(27)24-12-14-2-4-16(5-3-14)25-7-6-23-19(26)13-25/h2-5,10-11H,1,6-9,12-13H2,(H,23,26)(H,24,27)
InChIKeyVJWFFEWKOHRRDQ-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.37
Rot. Bonds4

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

6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55681414) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55681414
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cc(Cl)c4c(c3)OCCCO4)cc2)CCN1
InChIInChI=1S/C21H22ClN3O4/c22-17-10-15(11-18-20(17)29-9-1-8-28-18)21(27)24-12-14-2-4-16(5-3-14)25-7-6-23-19(26)13-25/h2-5,10-11H,1,6-9,12-13H2,(H,23,26)(H,24,27)
InChIKeyVJWFFEWKOHRRDQ-UHFFFAOYSA-N
XLogP2.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 37312968
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047182
1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 49160499
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 42008082
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55681414) is 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C1CN(c2ccc(CNC(=O)c3cc(Cl)c4c(c3)OCCCO4)cc2)CCN1.
What is the InChIKey of 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is VJWFFEWKOHRRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-17-10-15(11-18-20(17)29-9-1-8-28-18)21(27)24-12-14-2-4-16(5-3-14)25-7-6-23-19(26)13-25/h2-5,10-11H,1,6-9,12-13H2,(H,23,26)(H,24,27).
What are the key properties of 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).