(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

C18H19Cl2N3O3 — CID 30203169

IUPAC(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H19Cl2N3O3/c1-11-13(18(20)23(2)22-11)4-5-16(24)21-10-12-8-14(19)17-15(9-12)25-6-3-7-26-17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,21,24)/b5-4+
InChIKeyXTWREHPAWAVXRJ-SNAWJCMRSA-N
MW396.27 g/mol
LogP3.53
Rot. Bonds4

About (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 30203169) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID30203169
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H19Cl2N3O3/c1-11-13(18(20)23(2)22-11)4-5-16(24)21-10-12-8-14(19)17-15(9-12)25-6-3-7-26-17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,21,24)/b5-4+
InChIKeyXTWREHPAWAVXRJ-SNAWJCMRSA-N
XLogP3.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide
CID 33319012
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
CID 78829082
4-(5-amino-3-methylpyrazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]benzamide
CID 46974323
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278578
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
CID 17476609
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 43053587

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (CID 30203169) is (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is XTWREHPAWAVXRJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-11-13(18(20)23(2)22-11)4-5-16(24)21-10-12-8-14(19)17-15(9-12)25-6-3-7-26-17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,21,24)/b5-4+.
What are the key properties of (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 396.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 30203169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).