1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C22H24FN5O2 — CID 7267308

IUPAC1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2/c1-30-19-8-5-4-7-18(19)24-22(29)28(17-12-10-16(23)11-13-17)15-21-26-25-20-9-3-2-6-14-27(20)21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,29)
InChIKeyABHADCCVFARSQJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.39
Rot. Bonds5

About 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7267308) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7267308
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2/c1-30-19-8-5-4-7-18(19)24-22(29)28(17-12-10-16(23)11-13-17)15-21-26-25-20-9-3-2-6-14-27(20)21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,29)
InChIKeyABHADCCVFARSQJ-UHFFFAOYSA-N
XLogP4.39
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 7267308) is 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COc1ccccc1NC(=O)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is ABHADCCVFARSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-30-19-8-5-4-7-18(19)24-22(29)28(17-12-10-16(23)11-13-17)15-21-26-25-20-9-3-2-6-14-27(20)21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,29).
What are the key properties of 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 409.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).