4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

C18H21FN4O — CID 133313578

IUPAC4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(N2CCCN(Cc3ccc(F)cc3)CC2)ccn1
InChIInChI=1S/C18H21FN4O/c19-15-4-2-14(3-5-15)13-22-8-1-9-23(11-10-22)16-6-7-21-17(12-16)18(20)24/h2-7,12H,1,8-11,13H2,(H2,20,24)
InChIKeyDQUAATAXPHGLBP-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.03
Rot. Bonds4

About 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (PubChem CID 133313578) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
PubChem CID133313578
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(N2CCCN(Cc3ccc(F)cc3)CC2)ccn1
InChIInChI=1S/C18H21FN4O/c19-15-4-2-14(3-5-15)13-22-8-1-9-23(11-10-22)16-6-7-21-17(12-16)18(20)24/h2-7,12H,1,8-11,13H2,(H2,20,24)
InChIKeyDQUAATAXPHGLBP-UHFFFAOYSA-N
XLogP2.03
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyridine-2-carboxamide
CID 133499674
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204404
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 110932473
N-[(4-fluorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109211394

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (CID 133313578) is 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is NC(=O)c1cc(N2CCCN(Cc3ccc(F)cc3)CC2)ccn1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The InChIKey is DQUAATAXPHGLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-15-4-2-14(3-5-15)13-22-8-1-9-23(11-10-22)16-6-7-21-17(12-16)18(20)24/h2-7,12H,1,8-11,13H2,(H2,20,24).
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 133313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).