(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C19H25BrN2O3 — CID 98075300

IUPAC(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1c(Br)cc(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@@]32C)cc1OC
InChIInChI=1S/C19H25BrN2O3/c1-4-25-17-14(20)9-12(10-15(17)24-3)11-21-22-18(23)16-13-7-5-6-8-19(13,16)2/h9-11,13,16H,4-8H2,1-3H3,(H,22,23)/b21-11-/t13-,16-,19+/m1/s1
InChIKeyTUJIRKNYLPUZRG-KMNUJEETSA-N
MW409.32 g/mol
LogP4.13
Rot. Bonds6

About (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98075300) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98075300
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Name(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1c(Br)cc(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@@]32C)cc1OC
InChIInChI=1S/C19H25BrN2O3/c1-4-25-17-14(20)9-12(10-15(17)24-3)11-21-22-18(23)16-13-7-5-6-8-19(13,16)2/h9-11,13,16H,4-8H2,1-3H3,(H,22,23)/b21-11-/t13-,16-,19+/m1/s1
InChIKeyTUJIRKNYLPUZRG-KMNUJEETSA-N
XLogP4.13
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide 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

(1S,6S,7R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 7269868
(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136886703
(1R,6R,7S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136897151
(1S,6S,7R)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137139027
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 91970177
(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135958121
(1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98660652
N'-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-cyclopropyloxamide
CID 8931721
N-[(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 6908744
(1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98660656
(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98476259
(1S,6S,7S)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11894540

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98075300) is (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CCOc1c(Br)cc(/C=N\NC(=O)[C@H]2[C@H]3CCCC[C@@]32C)cc1OC.
What is the InChIKey of (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is TUJIRKNYLPUZRG-KMNUJEETSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c1-4-25-17-14(20)9-12(10-15(17)24-3)11-21-22-18(23)16-13-7-5-6-8-19(13,16)2/h9-11,13,16H,4-8H2,1-3H3,(H,22,23)/b21-11-/t13-,16-,19+/m1/s1.
What are the key properties of (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 409.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98075300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).