4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide

C18H23ClFN5O — CID 134363680

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C18H23ClFN5O/c19-16-3-1-4-17(20)15(16)12-23-6-2-7-25(10-9-23)18(26)22-14-5-8-24(11-14)13-21/h1,3-4,14H,2,5-12H2,(H,22,26)/t14-/m1/s1
InChIKeyLUFGRXSXJCXLMP-CQSZACIVSA-N
MW379.87 g/mol
LogP2.25
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 134363680) has the molecular formula C18H23ClFN5O and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID134363680
Molecular FormulaC18H23ClFN5O
Molecular Weight379.87 g/mol
Exact Mass379.16
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C18H23ClFN5O/c19-16-3-1-4-17(20)15(16)12-23-6-2-7-25(10-9-23)18(26)22-14-5-8-24(11-14)13-21/h1,3-4,14H,2,5-12H2,(H,22,26)/t14-/m1/s1
InChIKeyLUFGRXSXJCXLMP-CQSZACIVSA-N
XLogP2.25
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide (CID 134363680) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide is N#CN1CC[C@@H](NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)C1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is LUFGRXSXJCXLMP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23ClFN5O/c19-16-3-1-4-17(20)15(16)12-23-6-2-7-25(10-9-23)18(26)22-14-5-8-24(11-14)13-21/h1,3-4,14H,2,5-12H2,(H,22,26)/t14-/m1/s1.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 379.87 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 134363680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).