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

C22H20ClN5O3 — CID 24590755

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C22H20ClN5O3/c23-18-11-14(12-19-21(18)31-10-2-9-30-19)5-8-20(29)24-16-4-1-3-15(13-16)22-25-26-27-28(22)17-6-7-17/h1,3-5,8,11-13,17H,2,6-7,9-10H2,(H,24,29)/b8-5+
InChIKeyPFSVWCASCVHHOX-VMPITWQZSA-N
MW437.89 g/mol
LogP4.14
Rot. Bonds5

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

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 24590755) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
PubChem CID24590755
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C22H20ClN5O3/c23-18-11-14(12-19-21(18)31-10-2-9-30-19)5-8-20(29)24-16-4-1-3-15(13-16)22-25-26-27-28(22)17-6-7-17/h1,3-5,8,11-13,17H,2,6-7,9-10H2,(H,24,29)/b8-5+
InChIKeyPFSVWCASCVHHOX-VMPITWQZSA-N
XLogP4.14
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590742
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24608608
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enamide
CID 55610316
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590744
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24651698
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 30047747

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (CID 24590755) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is PFSVWCASCVHHOX-VMPITWQZSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-18-11-14(12-19-21(18)31-10-2-9-30-19)5-8-20(29)24-16-4-1-3-15(13-16)22-25-26-27-28(22)17-6-7-17/h1,3-5,8,11-13,17H,2,6-7,9-10H2,(H,24,29)/b8-5+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 437.89 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24590755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).