(1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate

C19H22ClFN4O2 — CID 90353657

IUPAC(1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
SMILESCN1CC2C(C1)C2CN(Cc1ccc(F)c(Cl)c1)C(=O)Oc1cn(C)cn1
InChIInChI=1S/C19H22ClFN4O2/c1-23-7-13-14(8-23)15(13)9-25(6-12-3-4-17(21)16(20)5-12)19(26)27-18-10-24(2)11-22-18/h3-5,10-11,13-15H,6-9H2,1-2H3
InChIKeyFAQKGVYNOKNSCD-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.02
Rot. Bonds5

About (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate

(1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate (PubChem CID 90353657) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate.

Molecular Properties

Compound Name(1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
PubChem CID90353657
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name(1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
SMILESCN1CC2C(C1)C2CN(Cc1ccc(F)c(Cl)c1)C(=O)Oc1cn(C)cn1
InChIInChI=1S/C19H22ClFN4O2/c1-23-7-13-14(8-23)15(13)9-25(6-12-3-4-17(21)16(20)5-12)19(26)27-18-10-24(2)11-22-18/h3-5,10-11,13-15H,6-9H2,1-2H3
InChIKeyFAQKGVYNOKNSCD-UHFFFAOYSA-N
XLogP3.02
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The IUPAC name of (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate (CID 90353657) is (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate.
What is the SMILES notation for (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The canonical SMILES for (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate is CN1CC2C(C1)C2CN(Cc1ccc(F)c(Cl)c1)C(=O)Oc1cn(C)cn1.
What is the InChIKey of (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The InChIKey is FAQKGVYNOKNSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c1-23-7-13-14(8-23)15(13)9-25(6-12-3-4-17(21)16(20)5-12)19(26)27-18-10-24(2)11-22-18/h3-5,10-11,13-15H,6-9H2,1-2H3.
What are the key properties of (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
(1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate has a molecular weight of 392.86 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl) N-[(3-chloro-4-fluorophenyl)methyl]-N-[(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate is sourced from PubChem (CID 90353657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).