N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide

C19H28FN3O2 — CID 110811807

IUPACN-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C19H28FN3O2/c1-19(2,3)21-18(25)23-12-6-11-22(13-14-23)17(24)10-9-15-7-4-5-8-16(15)20/h4-5,7-8H,6,9-14H2,1-3H3,(H,21,25)
InChIKeyFVRKBBGQLYAIRO-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.80
Rot. Bonds3

About N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 110811807) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
PubChem CID110811807
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC NameN-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C19H28FN3O2/c1-19(2,3)21-18(25)23-12-6-11-22(13-14-23)17(24)10-9-15-7-4-5-8-16(15)20/h4-5,7-8H,6,9-14H2,1-3H3,(H,21,25)
InChIKeyFVRKBBGQLYAIRO-UHFFFAOYSA-N
XLogP2.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 110811893
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811775
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809653
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797569
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692
3-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]propan-1-one
CID 95351563

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide (CID 110811807) is N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)CCc2ccccc2F)CC1.
What is the InChIKey of N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is FVRKBBGQLYAIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-19(2,3)21-18(25)23-12-6-11-22(13-14-23)17(24)10-9-15-7-4-5-8-16(15)20/h4-5,7-8H,6,9-14H2,1-3H3,(H,21,25).
What are the key properties of N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).