4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide

C18H28FN3O — CID 56871690

IUPAC4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)C1CN(C(=O)N(C)C)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C18H28FN3O/c1-14(2)17-13-22(18(23)20(3)4)11-5-10-21(17)12-15-6-8-16(19)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyQZAIQYINWDYYIM-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.04
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide

4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 56871690) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID56871690
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)C1CN(C(=O)N(C)C)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C18H28FN3O/c1-14(2)17-13-22(18(23)20(3)4)11-5-10-21(17)12-15-6-8-16(19)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyQZAIQYINWDYYIM-UHFFFAOYSA-N
XLogP3.04
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11840968
(2R)-1-benzyl-4-butyl-2-methyl-1,4-diazepane
CID 137636696
(2S)-1-benzyl-4-butyl-2-methyl-1,4-diazepane
CID 137641951
(S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44568231
N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
1-[(4-Fluorophenyl)methyl]-4-methyl-1,4-diazepane
CID 763051
N,2,6-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]piperidine-1-carboxamide
CID 121446710
US10343992, Example 138
CID 134363543
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one
CID 24761305
N-{[(3S,4R)-1-(2,4-difluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}-N'-methylurea
CID 91920983
N-[(4-Fluorophenyl)methyl]-2-[(4-methylpiperidin-1-YL)methyl]azepane-1-carboxamide
CID 124042361
N-(sec-butyl)-N'-(2-fluorobenzyl)urea
CID 2949724

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide (CID 56871690) is 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)C1CN(C(=O)N(C)C)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is QZAIQYINWDYYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-14(2)17-13-22(18(23)20(3)4)11-5-10-21(17)12-15-6-8-16(19)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 321.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56871690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).