(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C22H21ClN2O4 — CID 41225197

IUPAC(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H21ClN2O4/c23-17-13-19-20(29-12-2-11-28-19)14-18(17)24-21(26)9-6-15-4-7-16(8-5-15)25-10-1-3-22(25)27/h4-9,13-14H,1-3,10-12H2,(H,24,26)/b9-6+
InChIKeyRDGOKNNZRYWOBJ-RMKNXTFCSA-N
MW412.87 g/mol
LogP4.28
Rot. Bonds4

About (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 41225197) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID41225197
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H21ClN2O4/c23-17-13-19-20(29-12-2-11-28-19)14-18(17)24-21(26)9-6-15-4-7-16(8-5-15)25-10-1-3-22(25)27/h4-9,13-14H,1-3,10-12H2,(H,24,26)/b9-6+
InChIKeyRDGOKNNZRYWOBJ-RMKNXTFCSA-N
XLogP4.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 76866142
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46689489
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334
(E)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60576211
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 78835385

Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 41225197) is (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is RDGOKNNZRYWOBJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c23-17-13-19-20(29-12-2-11-28-19)14-18(17)24-21(26)9-6-15-4-7-16(8-5-15)25-10-1-3-22(25)27/h4-9,13-14H,1-3,10-12H2,(H,24,26)/b9-6+.
What are the key properties of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 412.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 41225197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).