(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C23H24Br2N2O2 — CID 98078736

IUPAC(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H24Br2N2O2/c1-23-10-6-5-9-18(23)20(23)22(28)27-26-13-16-11-17(24)12-19(25)21(16)29-14-15-7-3-2-4-8-15/h2-4,7-8,11-13,18,20H,5-6,9-10,14H2,1H3,(H,27,28)/b26-13-/t18-,20+,23+/m0/s1
InChIKeyWXTBHZADHSJOJD-YLGUBFFWSA-N
MW520.27 g/mol
LogP6.07
Rot. Bonds6

About (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98078736) has the molecular formula C23H24Br2N2O2 and a molecular weight of 520.27 g/mol. Its IUPAC name is (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98078736
Molecular FormulaC23H24Br2N2O2
Molecular Weight520.27 g/mol
Exact Mass518.02
IUPAC Name(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H24Br2N2O2/c1-23-10-6-5-9-18(23)20(23)22(28)27-26-13-16-11-17(24)12-19(25)21(16)29-14-15-7-3-2-4-8-15/h2-4,7-8,11-13,18,20H,5-6,9-10,14H2,1H3,(H,27,28)/b26-13-/t18-,20+,23+/m0/s1
InChIKeyWXTBHZADHSJOJD-YLGUBFFWSA-N
XLogP6.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.27
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126060333
(1S,6S,7R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137030314
(1S,6R,7S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136856611
N-[(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3927693
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 91970177
(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135855751
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
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367701
(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 126050271
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98075300

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98078736) is (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1cc(Br)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is WXTBHZADHSJOJD-YLGUBFFWSA-N. The full InChI is InChI=1S/C23H24Br2N2O2/c1-23-10-6-5-9-18(23)20(23)22(28)27-26-13-16-11-17(24)12-19(25)21(16)29-14-15-7-3-2-4-8-15/h2-4,7-8,11-13,18,20H,5-6,9-10,14H2,1H3,(H,27,28)/b26-13-/t18-,20+,23+/m0/s1.
What are the key properties of (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 520.27 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98078736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).