6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C22H23FN4O2 — CID 134808613

IUPAC6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cc(F)cc(CN2CCc3nc(C(=O)NCc4ccncc4)oc3CC2)c1
InChIInChI=1S/C22H23FN4O2/c1-15-10-17(12-18(23)11-15)14-27-8-4-19-20(5-9-27)29-22(26-19)21(28)25-13-16-2-6-24-7-3-16/h2-3,6-7,10-12H,4-5,8-9,13-14H2,1H3,(H,25,28)
InChIKeyBFWHYABLBPKHHF-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.05
Rot. Bonds5

About 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134808613) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134808613
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cc(F)cc(CN2CCc3nc(C(=O)NCc4ccncc4)oc3CC2)c1
InChIInChI=1S/C22H23FN4O2/c1-15-10-17(12-18(23)11-15)14-27-8-4-19-20(5-9-27)29-22(26-19)21(28)25-13-16-2-6-24-7-3-16/h2-3,6-7,10-12H,4-5,8-9,13-14H2,1H3,(H,25,28)
InChIKeyBFWHYABLBPKHHF-UHFFFAOYSA-N
XLogP3.05
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134808613) is 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1cc(F)cc(CN2CCc3nc(C(=O)NCc4ccncc4)oc3CC2)c1.
What is the InChIKey of 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is BFWHYABLBPKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-10-17(12-18(23)11-15)14-27-8-4-19-20(5-9-27)29-22(26-19)21(28)25-13-16-2-6-24-7-3-16/h2-3,6-7,10-12H,4-5,8-9,13-14H2,1H3,(H,25,28).
What are the key properties of 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134808613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).