(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C23H23BrCl2N2O2 — CID 126053516

IUPAC(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C23H23BrCl2N2O2/c1-23-9-3-2-4-17(23)21(23)22(29)28-27-12-14-5-8-20(18(24)10-14)30-13-15-6-7-16(25)11-19(15)26/h5-8,10-12,17,21H,2-4,9,13H2,1H3,(H,28,29)/b27-12-/t17-,21+,23-/m0/s1
InChIKeyMZIBRTJJHBSANZ-KCVNOYNTSA-N
MW510.26 g/mol
LogP6.61
Rot. Bonds6

About (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 126053516) has the molecular formula C23H23BrCl2N2O2 and a molecular weight of 510.26 g/mol. Its IUPAC name is (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID126053516
Molecular FormulaC23H23BrCl2N2O2
Molecular Weight510.26 g/mol
Exact Mass508.03
IUPAC Name(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C23H23BrCl2N2O2/c1-23-9-3-2-4-17(23)21(23)22(29)28-27-12-14-5-8-20(18(24)10-14)30-13-15-6-7-16(25)11-19(15)26/h5-8,10-12,17,21H,2-4,9,13H2,1H3,(H,28,29)/b27-12-/t17-,21+,23-/m0/s1
InChIKeyMZIBRTJJHBSANZ-KCVNOYNTSA-N
XLogP6.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.26
LogP ≤ 56.61
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'}

Analyze (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Related Compounds

(1S,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763643
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 91970177
(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136886703
(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 126050271
(1R,6R,7S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136897151
(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,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
(1S,6S,7R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 7269868
(1S,6S,7R)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137139027
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126368958
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 126053516) is (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is MZIBRTJJHBSANZ-KCVNOYNTSA-N. The full InChI is InChI=1S/C23H23BrCl2N2O2/c1-23-9-3-2-4-17(23)21(23)22(29)28-27-12-14-5-8-20(18(24)10-14)30-13-15-6-7-16(25)11-19(15)26/h5-8,10-12,17,21H,2-4,9,13H2,1H3,(H,28,29)/b27-12-/t17-,21+,23-/m0/s1.
What are the key properties of (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 510.26 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 126053516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).