N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine

C18H19Cl2FN8 — CID 68582051

IUPACN-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine
SMILESFc1ccc(-n2nnnc2NCc2cccnc2N2CCCNCC2)c(Cl)c1Cl
InChIInChI=1S/C18H19Cl2FN8/c19-15-13(21)4-5-14(16(15)20)29-18(25-26-27-29)24-11-12-3-1-7-23-17(12)28-9-2-6-22-8-10-28/h1,3-5,7,22H,2,6,8-11H2,(H,24,25,27)
InChIKeyTXTKEMREDAXBNB-UHFFFAOYSA-N
MW437.31 g/mol
LogP2.91
Rot. Bonds5

About N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine

N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine (PubChem CID 68582051) has the molecular formula C18H19Cl2FN8 and a molecular weight of 437.31 g/mol. Its IUPAC name is N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine
PubChem CID68582051
Molecular FormulaC18H19Cl2FN8
Molecular Weight437.31 g/mol
Exact Mass436.11
IUPAC NameN-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine
SMILESFc1ccc(-n2nnnc2NCc2cccnc2N2CCCNCC2)c(Cl)c1Cl
InChIInChI=1S/C18H19Cl2FN8/c19-15-13(21)4-5-14(16(15)20)29-18(25-26-27-29)24-11-12-3-1-7-23-17(12)28-9-2-6-22-8-10-28/h1,3-5,7,22H,2,6,8-11H2,(H,24,25,27)
InChIKeyTXTKEMREDAXBNB-UHFFFAOYSA-N
XLogP2.91
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(2,3-Dichloro-4-fluorophenyl)tetrazol-5-yl]methyl]pyridine
CID 11530593
3-{[1-(2,3-dichlorophenyl)-1H-tetraazol-5-yl]methyl}pyridine
CID 11630893
N-[[2-(azetidin-1-yl)-3-pyridinyl]methyl]-2-(2,3-dichlorophenyl)-1,2,4-triazol-3-amine
CID 16678190
2-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazol-3-amine
CID 16678191
2-(2,3-dichlorophenyl)-N-[(2-methyl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16678192
4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679400
2-[4-[3-[[[4-(2,3-Dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 16679489
4-(2,3-dichlorophenyl)-N-[[2-(4-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1,2,4-triazol-3-amine
CID 16679490
4-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazol-3-amine
CID 16679493
4-(2,3-dichlorophenyl)-N-[(2-methyl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679494
2-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679685
2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679686

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine?
The IUPAC name of N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine (CID 68582051) is N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine.
What is the SMILES notation for N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine?
The canonical SMILES for N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine is Fc1ccc(-n2nnnc2NCc2cccnc2N2CCCNCC2)c(Cl)c1Cl.
What is the InChIKey of N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine?
The InChIKey is TXTKEMREDAXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN8/c19-15-13(21)4-5-14(16(15)20)29-18(25-26-27-29)24-11-12-3-1-7-23-17(12)28-9-2-6-22-8-10-28/h1,3-5,7,22H,2,6,8-11H2,(H,24,25,27).
What are the key properties of N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine?
N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine has a molecular weight of 437.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine is sourced from PubChem (CID 68582051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).