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

C18H23BrN2O3 — CID 136886703

IUPAC(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O3/c1-3-24-14-9-11(8-13(19)16(14)22)10-20-21-17(23)15-12-6-4-5-7-18(12,15)2/h8-10,12,15,22H,3-7H2,1-2H3,(H,21,23)/b20-10+/t12-,15+,18+/m1/s1
InChIKeyNCCLMCFOYFLBKT-ULBYWEGOSA-N
MW395.30 g/mol
LogP3.83
Rot. Bonds5

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

(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 136886703) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID136886703
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O3/c1-3-24-14-9-11(8-13(19)16(14)22)10-20-21-17(23)15-12-6-4-5-7-18(12,15)2/h8-10,12,15,22H,3-7H2,1-2H3,(H,21,23)/b20-10+/t12-,15+,18+/m1/s1
InChIKeyNCCLMCFOYFLBKT-ULBYWEGOSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 7269868
(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98075300
(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135958121
(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
(1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98660656
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135699491
(1S,6R,7S)-N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829032
(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98476259
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 136886703) is (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CCOc1cc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc(Br)c1O.
What is the InChIKey of (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is NCCLMCFOYFLBKT-ULBYWEGOSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-3-24-14-9-11(8-13(19)16(14)22)10-20-21-17(23)15-12-6-4-5-7-18(12,15)2/h8-10,12,15,22H,3-7H2,1-2H3,(H,21,23)/b20-10+/t12-,15+,18+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 395.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 136886703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).