(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C17H20N2O3 — CID 40556162

IUPAC(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O3/c1-17-7-3-2-4-12(17)15(17)16(20)19-18-9-11-5-6-13-14(8-11)22-10-21-13/h5-6,8-9,12,15H,2-4,7,10H2,1H3,(H,19,20)/b18-9-/t12-,15-,17-/m1/s1
InChIKeyXHFPXMRXVKQFDV-XPOLTAOVSA-N
MW300.36 g/mol
LogP2.69
Rot. Bonds3

About (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 40556162) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID40556162
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O3/c1-17-7-3-2-4-12(17)15(17)16(20)19-18-9-11-5-6-13-14(8-11)22-10-21-13/h5-6,8-9,12,15H,2-4,7,10H2,1H3,(H,19,20)/b18-9-/t12-,15-,17-/m1/s1
InChIKeyXHFPXMRXVKQFDV-XPOLTAOVSA-N
XLogP2.69
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.69
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,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6750576
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1R,6R,7S)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11907641
(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6939810
(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)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98104669
(1S,6S,7S)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11894540
(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
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 40556162) is (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is XHFPXMRXVKQFDV-XPOLTAOVSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17-7-3-2-4-12(17)15(17)16(20)19-18-9-11-5-6-13-14(8-11)22-10-21-13/h5-6,8-9,12,15H,2-4,7,10H2,1H3,(H,19,20)/b18-9-/t12-,15-,17-/m1/s1.
What are the key properties of (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 40556162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).