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

C21H24ClN3O3 — CID 4902176

IUPAC7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4c(cc3Cl)OCCCO4)cc2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-24-7-9-25(10-8-24)16-5-3-15(4-6-16)23-21(26)17-13-19-20(14-18(17)22)28-12-2-11-27-19/h3-6,13-14H,2,7-12H2,1H3,(H,23,26)
InChIKeyFEJROAVOKDBVQX-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.51
Rot. Bonds3

About 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 4902176) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID4902176
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4c(cc3Cl)OCCCO4)cc2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-24-7-9-25(10-8-24)16-5-3-15(4-6-16)23-21(26)17-13-19-20(14-18(17)22)28-12-2-11-27-19/h3-6,13-14H,2,7-12H2,1H3,(H,23,26)
InChIKeyFEJROAVOKDBVQX-UHFFFAOYSA-N
XLogP3.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812399
4-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-2-hydroxybenzoic acid
CID 4898151
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
4-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109208359
2-chloro-4-(methanesulfonamido)-N-(4-morpholin-4-ylphenyl)benzamide
CID 100522117
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622693
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708
3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 4508199
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 4902176) is 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc4c(cc3Cl)OCCCO4)cc2)CC1.
What is the InChIKey of 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is FEJROAVOKDBVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-24-7-9-25(10-8-24)16-5-3-15(4-6-16)23-21(26)17-13-19-20(14-18(17)22)28-12-2-11-27-19/h3-6,13-14H,2,7-12H2,1H3,(H,23,26).
What are the key properties of 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 401.89 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 4902176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).