N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide

C14H17ClFN3O2 — CID 71864330

IUPACN-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCNC(=O)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFN3O2/c1-9(13-10(15)3-2-4-11(13)16)18-14(21)19-7-5-12(20)17-6-8-19/h2-4,9H,5-8H2,1H3,(H,17,20)(H,18,21)
InChIKeyNJQUGCNHRBOFQG-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.07
Rot. Bonds2

About N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 71864330) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID71864330
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCNC(=O)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFN3O2/c1-9(13-10(15)3-2-4-11(13)16)18-14(21)19-7-5-12(20)17-6-8-19/h2-4,9H,5-8H2,1H3,(H,17,20)(H,18,21)
InChIKeyNJQUGCNHRBOFQG-UHFFFAOYSA-N
XLogP2.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 71864330) is N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCNC(=O)CC1)c1c(F)cccc1Cl.
What is the InChIKey of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is NJQUGCNHRBOFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-9(13-10(15)3-2-4-11(13)16)18-14(21)19-7-5-12(20)17-6-8-19/h2-4,9H,5-8H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 313.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71864330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).