1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane

C21H27FN8 — CID 171780054

IUPAC1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCCN(Cc3cccnn3)CC2)c1
InChIInChI=1S/C21H27FN8/c1-15(2)11-16-12-18(22)20(21-25-27-28-26-21)19(13-16)30-8-4-7-29(9-10-30)14-17-5-3-6-23-24-17/h3,5-6,12-13,15H,4,7-11,14H2,1-2H3,(H,25,26,27,28)
InChIKeyNOLQPQAGHYYPLB-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane

1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane (PubChem CID 171780054) has the molecular formula C21H27FN8 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane
PubChem CID171780054
Molecular FormulaC21H27FN8
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCCN(Cc3cccnn3)CC2)c1
InChIInChI=1S/C21H27FN8/c1-15(2)11-16-12-18(22)20(21-25-27-28-26-21)19(13-16)30-8-4-7-29(9-10-30)14-17-5-3-6-23-24-17/h3,5-6,12-13,15H,4,7-11,14H2,1-2H3,(H,25,26,27,28)
InChIKeyNOLQPQAGHYYPLB-UHFFFAOYSA-N
XLogP2.71
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane with MolForge

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Related Compounds

CID 167443587
CID 167443587
CID 167443627
CID 167443627
CID 167443643
CID 167443643
CID 167443760
CID 167443760
CID 169608438
CID 169608438
CID 169608630
CID 169608630
CID 169609464
CID 169609464
CID 171378328
CID 171378328
CID 171779775
CID 171779775
CID 171779800
CID 171779800
CID 171779848
CID 171779848
CID 171779917
CID 171779917

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane (CID 171780054) is 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCCN(Cc3cccnn3)CC2)c1.
What is the InChIKey of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane?
The InChIKey is NOLQPQAGHYYPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8/c1-15(2)11-16-12-18(22)20(21-25-27-28-26-21)19(13-16)30-8-4-7-29(9-10-30)14-17-5-3-6-23-24-17/h3,5-6,12-13,15H,4,7-11,14H2,1-2H3,(H,25,26,27,28).
What are the key properties of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane?
1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane has a molecular weight of 410.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(pyridazin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 171780054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).