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

C22H24FN5O2 — CID 2373597

IUPAC3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C22H24FN5O2/c1-30-17-9-7-8-16(14-17)28(22(29)24-19-11-5-4-10-18(19)23)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29)
InChIKeyRKEMPUBZCVUYOM-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.39
Rot. Bonds5

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

3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 2373597) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID2373597
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C22H24FN5O2/c1-30-17-9-7-8-16(14-17)28(22(29)24-19-11-5-4-10-18(19)23)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29)
InChIKeyRKEMPUBZCVUYOM-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 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 2373597) is 3-(2-fluorophenyl)-1-(3-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 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccccc2F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is RKEMPUBZCVUYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-30-17-9-7-8-16(14-17)28(22(29)24-19-11-5-4-10-18(19)23)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29).
What are the key properties of 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
3-(2-fluorophenyl)-1-(3-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 3-(2-fluorophenyl)-1-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 2373597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).