2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide

C22H34FN3O2 — CID 78850554

IUPAC2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H34FN3O2/c1-17(2)14-26(15-18(3)4)21(27)16-24-9-6-10-25(12-11-24)22(28)19-7-5-8-20(23)13-19/h5,7-8,13,17-18H,6,9-12,14-16H2,1-4H3
InChIKeyRMWNDCDKMFBDDH-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.11
Rot. Bonds7

About 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide

2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 78850554) has the molecular formula C22H34FN3O2 and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
PubChem CID78850554
Molecular FormulaC22H34FN3O2
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC Name2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H34FN3O2/c1-17(2)14-26(15-18(3)4)21(27)16-24-9-6-10-25(12-11-24)22(28)19-7-5-8-20(23)13-19/h5,7-8,13,17-18H,6,9-12,14-16H2,1-4H3
InChIKeyRMWNDCDKMFBDDH-UHFFFAOYSA-N
XLogP3.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 78898190
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 78898198
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
1-(2-ethylpiperidin-1-yl)-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78850596
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 86924346
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide (CID 78850554) is 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide is CC(C)CN(CC(C)C)C(=O)CN1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The InChIKey is RMWNDCDKMFBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O2/c1-17(2)14-26(15-18(3)4)21(27)16-24-9-6-10-25(12-11-24)22(28)19-7-5-8-20(23)13-19/h5,7-8,13,17-18H,6,9-12,14-16H2,1-4H3.
What are the key properties of 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 391.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 78850554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).