(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C25H26FN3O — CID 124763614

IUPAC(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H26FN3O/c1-25-13-5-4-7-21(25)23(25)24(30)28-27-14-18-16-29(22-8-3-2-6-20(18)22)15-17-9-11-19(26)12-10-17/h2-3,6,8-12,14,16,21,23H,4-5,7,13,15H2,1H3,(H,28,30)/b27-14-/t21-,23-,25-/m0/s1
InChIKeyVOSBNNBYIMQNBN-FARXYTRDSA-N
MW403.50 g/mol
LogP5.11
Rot. Bonds5

About (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 124763614) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID124763614
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H26FN3O/c1-25-13-5-4-7-21(25)23(25)24(30)28-27-14-18-16-29(22-8-3-2-6-20(18)22)15-17-9-11-19(26)12-10-17/h2-3,6,8-12,14,16,21,23H,4-5,7,13,15H2,1H3,(H,28,30)/b27-14-/t21-,23-,25-/m0/s1
InChIKeyVOSBNNBYIMQNBN-FARXYTRDSA-N
XLogP5.11
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.11
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,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Related Compounds

methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
(1R,6R,7S)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11907641
(1S,6R,7S)-N-[(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 129437613
(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6939810
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060958
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 1275740
1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 86579605
2-(2,4-dimethylphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 92657719
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 98078976

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 124763614) is (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is VOSBNNBYIMQNBN-FARXYTRDSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-25-13-5-4-7-21(25)23(25)24(30)28-27-14-18-16-29(22-8-3-2-6-20(18)22)15-17-9-11-19(26)12-10-17/h2-3,6,8-12,14,16,21,23H,4-5,7,13,15H2,1H3,(H,28,30)/b27-14-/t21-,23-,25-/m0/s1.
What are the key properties of (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 124763614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).