cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C18H22BrNO3 — CID 30795999

IUPACcis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C
InChIInChI=1S/C18H22BrNO3/c1-10(2)7-11-16(18(11,3)4)17(21)20-13-9-15-14(8-12(13)19)22-5-6-23-15/h7-9,11,16H,5-6H2,1-4H3,(H,20,21)/t11-,16+/m1/s1
InChIKeyJTMNVXTZWDUJDR-BZNIZROVSA-N
MW380.28 g/mol
LogP4.40
Rot. Bonds3

About cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 30795999) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID30795999
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namecis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C
InChIInChI=1S/C18H22BrNO3/c1-10(2)7-11-16(18(11,3)4)17(21)20-13-9-15-14(8-12(13)19)22-5-6-23-15/h7-9,11,16H,5-6H2,1-4H3,(H,20,21)/t11-,16+/m1/s1
InChIKeyJTMNVXTZWDUJDR-BZNIZROVSA-N
XLogP4.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 30795999) is cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C.
What is the InChIKey of cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is JTMNVXTZWDUJDR-BZNIZROVSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-10(2)7-11-16(18(11,3)4)17(21)20-13-9-15-14(8-12(13)19)22-5-6-23-15/h7-9,11,16H,5-6H2,1-4H3,(H,20,21)/t11-,16+/m1/s1.
What are the key properties of cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 380.28 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 30795999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).