N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide

C18H26FN3O2 — CID 110811839

IUPACN-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O2/c1-18(2,3)20-17(24)22-10-6-9-21(11-12-22)16(23)13-14-7-4-5-8-15(14)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24)
InChIKeyQQKQTZOOGQFQKV-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.41
Rot. Bonds2

About N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110811839) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110811839
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC NameN-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O2/c1-18(2,3)20-17(24)22-10-6-9-21(11-12-22)16(23)13-14-7-4-5-8-15(14)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24)
InChIKeyQQKQTZOOGQFQKV-UHFFFAOYSA-N
XLogP2.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811807
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 110811893
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113076496
4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813314
N-tert-butyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813796
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
N-tert-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113110475

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide (CID 110811839) is N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is QQKQTZOOGQFQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-18(2,3)20-17(24)22-10-6-9-21(11-12-22)16(23)13-14-7-4-5-8-15(14)19/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24).
What are the key properties of N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).