[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C23H27FN6O — CID 92613448

IUPAC[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC[C@@H](c1ccc(F)cc1)n1cc(C(=O)N2CCCN(Cc3ccccn3)CC2)nn1
InChIInChI=1S/C23H27FN6O/c1-2-22(18-7-9-19(24)10-8-18)30-17-21(26-27-30)23(31)29-13-5-12-28(14-15-29)16-20-6-3-4-11-25-20/h3-4,6-11,17,22H,2,5,12-16H2,1H3/t22-/m0/s1
InChIKeyPKKCKNIZGIPIFV-QFIPXVFZSA-N
MW422.51 g/mol
LogP3.16
Rot. Bonds6

About [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 92613448) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID92613448
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC[C@@H](c1ccc(F)cc1)n1cc(C(=O)N2CCCN(Cc3ccccn3)CC2)nn1
InChIInChI=1S/C23H27FN6O/c1-2-22(18-7-9-19(24)10-8-18)30-17-21(26-27-30)23(31)29-13-5-12-28(14-15-29)16-20-6-3-4-11-25-20/h3-4,6-11,17,22H,2,5,12-16H2,1H3/t22-/m0/s1
InChIKeyPKKCKNIZGIPIFV-QFIPXVFZSA-N
XLogP3.16
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 95582482
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 74227518
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 92613448) is [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is CC[C@@H](c1ccc(F)cc1)n1cc(C(=O)N2CCCN(Cc3ccccn3)CC2)nn1.
What is the InChIKey of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PKKCKNIZGIPIFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-2-22(18-7-9-19(24)10-8-18)30-17-21(26-27-30)23(31)29-13-5-12-28(14-15-29)16-20-6-3-4-11-25-20/h3-4,6-11,17,22H,2,5,12-16H2,1H3/t22-/m0/s1.
What are the key properties of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 422.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 92613448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).