(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C17H19BrN2O3 — CID 6750576

IUPAC(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@@H]2C(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H19BrN2O3/c1-17-5-3-2-4-11(17)15(17)16(21)20-19-8-10-6-13-14(7-12(10)18)23-9-22-13/h6-8,11,15H,2-5,9H2,1H3,(H,20,21)/t11-,15+,17-/m0/s1
InChIKeyQOGSGSHRKRPWFB-CXMBCZLWSA-N
MW379.25 g/mol
LogP3.45
Rot. Bonds3

About (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 6750576) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID6750576
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@@H]2C(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H19BrN2O3/c1-17-5-3-2-4-11(17)15(17)16(21)20-19-8-10-6-13-14(7-12(10)18)23-9-22-13/h6-8,11,15H,2-5,9H2,1H3,(H,20,21)/t11-,15+,17-/m0/s1
InChIKeyQOGSGSHRKRPWFB-CXMBCZLWSA-N
XLogP3.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.45
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'}

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Related Compounds

(1S,6R,7R)-1-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124763308
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162
(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
(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
(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137127310
(1R,6R,7S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136897151
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 6750576) is (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@H]1[C@@H]2C(=O)NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is QOGSGSHRKRPWFB-CXMBCZLWSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-17-5-3-2-4-11(17)15(17)16(21)20-19-8-10-6-13-14(7-12(10)18)23-9-22-13/h6-8,11,15H,2-5,9H2,1H3,(H,20,21)/t11-,15+,17-/m0/s1.
What are the key properties of (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 379.25 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 6750576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).